Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

1996/10/15 by G. Kresse, Georg Kresse, J. Furthmüller · 2,579 citations
Physics and Astronomy · #Advanced Chemical Physics Studies #Physics of Superconductivity and Magnetism #Quantum and electron transport phenomena

paper · doi:10.1103/physrevb.54.11169

Abstract

We present an efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the application of Pulay's DIIS method (direct inversion in the iterative subspace) to the iterative diagonalization of large matrices will be discussed. Our approach is stable, reliable, and minimizes the number of order N_atoms³ operations. In the second part, we will discuss an efficient mixing scheme also based on Pulay's scheme. A special ``metric'' and a special ``preconditioning'' optimized for a plane-wave basis set will be introduced. Scaling of the method will be discussed in detail for non-self-consistent and self-consistent calculations. It will be shown that the number of iterations required to obtain a specific precision is almost independent of the system size. Altogether an order N_atoms² scaling is found for systems containing up to 1000 electrons. If we take into account that the number of k points can be decreased linearly with the system size, the overall scaling can approach N_atoms. We have implemented these algorithms within a powerful package called VASP (Vienna ab initio simulation package). The program and the techniques have been used successfully for a large number of different systems (liquid and amorphous semiconductors, liquid simple and transition metals, metallic and semiconducting surfaces, phonons in simple metals, transition metals, and semiconductors) and turned out to be very reliable. \textcopyright 1996 The American Physical Society.

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• The Fate of Hydrogen and Helium: From Planetary Embryos to Earth- and Neptune-like Worlds
• Flat bands in ultra-wide gap two-dimensional germanium dioxide
• Edge Magnetism in Colloidal MoS2 Triangular Nanoflakes
• Interplay between Cu diffusion and bonding anisotropy on the thermoelectric performance of double cation chalcohalides CuBiSeX₂ (X = Cl, Br)
• Parametrization of the Tkatchenko-Scheffler dispersion correction scheme for popular exchange-correlation density functionals: effect on the description of liquid water
• Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
• Gaussian Process Regression for Materials and Molecules
• Strong Intra- and Interchain Orbital Coupling Leads to Multiband and High Thermoelectric Performance in Na₂AuX (X = P, As, Sb, and Bi)
• Tuning of Interlayer Coupling in Large-Area Graphene/WSe2 van der Waals Heterostructure via Ion Irradiation: Optical Evidences and Photonic Applications
• Bulk‐Boundary Correspondence of Semimetal Ru 3 Sn 7 and Topological Surface States on Chemically Realistic Terminations
• Temperature-Dependent Adsorbate-Induced Surface Roughening Onset in Electrochemical CO 2 Reduction on Copper
• Uncovering the True Active Sites in Ni–N–C Catalysts for CO 2 Electroreduction
• Carbon defects enhanced TEMPO redox cycles for high-efficiency urotropine electrosynthesis
• Multilayer C2N: Effect of Stacking Order and Number of Layers on Bandgap and Its Controlled Electronic Properties by External Electric Field
• Remarkably boosting ethanol upgrading to higher alcohols through cooperative catalysis of surface-interface multiple-active sites on nitrogen-doped carbon decorated copper-based catalysts
• Engineering Sn doping Ni/chitosan to boost higher alcohols synthesis from direct coupling of aqueous ethanol: Modifying adsorption of aldehyde intermediates for C-C bond cleavage suppressing
• Lattice oxygen-mediated electrosynthesis of carboxylic acids via high-valence cobalt oxide catalysts
• fair_data.py: implementing FAIR data compliance in Tribchem
• Valence and core excitons in solids from velocity-gauge real-time TDDFT with range-separated hybrid functionals: An LCAO approach
• User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces
• Introducing physics-informed generative models for targeting structural novelty in the exploration of chemical space
• AQCat25: Unlocking spin-aware, high-fidelity machine learning potentials for heterogeneous catalysis
• Multimorphism and gap opening of charge-density-wave phases in monolayer VTe2
• Magnetoelectric effect of multiferroic metals
• Paradoxical Topological Soliton Lattice in Anisotropic Frustrated Chiral Magnets
• Electric-Field-Tunable Luttinger compensated antiferromagnetism in double CrCl2 chains
• Nonlinear phononic slidetronics
• Highly Tunable Phonon Polaritons via Metal Intercalation
• High Pressure Superconducting transition in Dihydride BiH₂ with Bismuth Open-Channel Framework
• Multiscale Modeling of Abnormal Grain Growth: Role of Solute Segregation and Grain Boundary Character
• Multistability of interstitial magnesium and its carrier recombined migration in gallium nitride
• Field-induced magnetic phase transition driven by a ground state level-crossing in CsErSe₂
• Hexagonal InOI monolayer: a 2D phase-change material combining topological insulator states and piezoelectricity
• Multiferrons: lattice excitations with finite polarization and magnetization
• Atomic cluster expansion potential for the Si-H system
• Synergistic modulation of band structure and phonon transport for higher thermoelectric performance of WSe2
• Fabrication and Structural Analysis of Trilayers for Tantalum Josephson Junctions with Ta₂O₅ Barriers
• Spin-Locked Helical Currents and Charge-Neutral Spin-Channel Pumping in Altermagnetic Nanotubes
• High-Efficiency Nonrelativistic Charge-Spin Conversion in X-Type Antiferromagnets
• Atomic displacements drive flat band formation and lateral electron and hole separation in near-60 degree twisted MoSe2/WSe2 bilayers
• Identifying the Catalytic Descriptor of Single-Atom Catalysts in Nitrate Reduction Reaction: An Interpretable Machine-Learning Method
• First-principles calculation of electronic and topological properties of low-dimensional tellurium
• Generating ferro-spinetic polarizations in altermagnetic insulators
• Interplay of Magnetism, Band Gap Tuning, Optical, and Thermoelectric Responses in Fe-Doped YMnO₃: Insights from First-Principles Calculations
• Thermodynamic Stable Site for Interstitial alloy (N or O) in bcc-Refractory Metals using Density Functional Theory
• Defect Landscape of Orthorhombic Ba₂In₂O₅ from First-Principles Calculations: The Role of Oxygen Interstitials
• Stability Criteria and Optoelectronic Properties of Mg3ZBr3 (Z = As, Sb, Bi) Perovskites for Evaluating the Performance in PIN Photo Diode
• Robust Material Properties in Epitaxial In₂Te₃ Thin Films Across Varying Thicknesses
• All-Electrical Self-Switching of van der Waals Chiral Antiferromagnet
• Unravelling the Catalytic Activity of Dual-Metal Doped N6-Graphene for Sulfur Reduction via Machine Learning-Accelerated First-Principles Calculations
• Persistence of Layer-Tolerant Defect Levels in ReS2
• Anisotropic-Strain Control of The Magnetic Structure in Mn\textsubscript3GaN
• From Multiple Nodal Chain to Dirac/Weyl Semimetal and Topological Insulator in Ternary Hexagonal Materials
• SimplySQS: An Automated and Reproducible Workflow for Special Quasirandom Structure Generation with ATAT
• Mott vs Kondo: Influence of Various Density Functional Based Methods on the Ce Isostructural Phase Transition Mechanism
• Resiliency, morphology, and entropic transformations in high-entropy oxide nanoribbons
• Regulating phase homogeneity by self-assembled molecules for enhanced efficiency and stability of inverted perovskite solar cells
• Dielectric Deposition Enhanced Crystallization in Atomic-Layer-Deposited Indium Oxide Transistors Achieving High Gated-Hall Mobility Exceeding 100 cm2/Vs at Room Temperature
• Imaging Dihydrogen Bond‐Driven Assembly of Borazine on Au(111)
• Hybridization in van der Waals epitaxy of PtSe2/h-BN and PtSe2/graphene heterostructures
• A Computational Study for Screening High-Selectivity Inhibitors in Area-Selective Atomic Layer Deposition on Amorphous Surfaces
• Chemically tailored planar defect phases in the Ta-Fe μ-phase
• Dissociative Mechanism from NH3 and CH4 on Ni-Doped Graphene: Tuning Electronic and Optical Properties
• Deep Learning-Based Extraction of Promising Material Groups and Common Features from High-Dimensional Data: A Case of Optical Spectra of Inorganic Crystals
• Altermagnetism induced surface Chern insulator
• Fractional Quantum Multiferroics from Coupling of Fractional Quantum Ferroelectricity and Altermagnetism
• Efficient small-cell sampling for machine-learning potentials of multi-principal element alloys
• Unique Hierarchical Rotational Dynamics Induces Ultralow Lattice Thermal Conductivity in Cyanide-bridged Framework Materials
• Ferroelasticity tunable altermagnets
• A large spin-splitting altermagnet designed from the hydroxylated MBene monolayer
• CBVB-nH complexes as prevalent defects in metal-organic vapor-phase epitaxy-grown hexagonal boron nitride
• 2D Black Phosphorus Carbide: Rippling and Formation of Nanotubes
• Turn-on of Current-Induced Spin Torque upon Noncollinear Antiferromagnetic Ordering in Delafossite PdCrO2
• First-Principles Exploration of Pentagonal TiN₈ and MoN₈ Monolayers as New Magnetic Topological Insulator
• Exotic Surface Stripe Orders in Correlated Kagome Metal CsCr3Sb5
• Oxygen-vacancy-induced Raman softening in the catalyst Fe₂(MoO₄)₃
• Nanocarbon-Based photovoltaics
• Quantum Spin Singlet and Classical Néel-Ordered Ground States in MoX3 (X = I, Br) Spin-3/2 Dimerized Antiferromagnetic Chain Crystals
• Two-Dimensional Na2LiAlP2 Crystal for High-Performance Field-Effect Transistors
• A strategy for designing new AB 4.5 -type hydrogen storage alloys with high capacity and long cycling life
• Emergent spin Hall quantization and high-order van Hove singularities in square-octagonal MA₂Z₄
• Controlling Magnetism in the 2D van der Waals Antiferromagnet CrPS₄ via Ion Intercalation
• Two-Dimensional Altermagnetism in Epitaxial CrSb Ultrathin Films
• Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation
• SnO2: A comprehensive review on structures and gas sensors
• First-Principles Study of Hydrogen Behaviors in α-Pu₂O₃
• Two-dimensional flat-bands in Moire-diamonds
• Multilevel correction type of adaptive finite element method for Hartree-Fock equation
• A minimal, "hydrogen atom" version of an inversion-breaking Weyl semimetal
• Bond-resolved STM with density-based methods
• Electric Polarization-Driven Modulation of Fe Adatoms on Ferroelectric α-In₂Se₃
• Ab initio calculation of atomic solid hydrogen phases based on Gutzwiller many-body wave functions
• Atomic bonding in equilibrium single-component melts. The cases of arsenic, antimony and bismuth
• A Parallel Orbital-Updating Approach for Electronic Structure Calculations
• Maximally localized Wannier functions: Theory and applications
• Structure gauges and laser gauges for the semiconductor Bloch equations in high-order harmonic generation in solids
• Band Gap Engineering of Nitrogen-Doped Monolayer WSe₂ Superlattice and its application to Field Effect Transistor
• Magnetic Polaronic Exciton in A‐Type 2D van der Waals Bulk Material CrSBr
• Re-entrant superconductivity at an oxide heterointerface
• Tunable Chern Insulator States with Coexisting Magnonic and Electronic Topology in 2D Honeycomb Kitaev Ferromagnets
• Predicting Crystal Structures and Ionic Conductivities in Li₃YCl_6-xBr_x Halide Solid Electrolytes Using a Fine-Tuned Machine Learning Interatomic Potential
• Electronic structures and superconductivity in Nd-doped La₃Ni₂O₇
• Probing Phase Diagrams of Ordered Two-Dimensional Ice
• Torsional potentials of glyoxal, oxalyl halides and their thiocarbonyl derivatives: Challenges for popular density functional approximations
• Effect of non-Fourier heat transport on temperature distribution in High Bandwidth Memory
• Hot-carrier generation in bimetallic Janus nanoparticles
• Structure, Magnetism and First Principles Modeling of the Na0.5La0.5RuO3 Perovskite
• Higher-order epitaxy: A pathway to suppressing structural instability and emergent superconductivity
• Higher-Order-Phonon Scattering Governs Targeted Control of Heat Conduction in Bulk Boron Arsenide
• A density functional theory investigation of ammonia oxidation pathways on nickel oxide
• Dual-domain solvent-locked electrolyte enabled durable 4.5 V-class sodium batteries
• Electride behavior at high pressure in silicon and other elements in solid and liquid phases
• Obstruction-Driven Parity Inversion for Enhanced Optical Absorption in Hexagonal Transition Metal Dichalcogenides
• Tunable Octdong and Spindle-Torus Fermi Surfaces in Kramers Nodal Line Metals
• On‐Surface Synthesis of Bismuth Monolayers through Ice‐Confined Redox Reactions
• Ambient pressure high temperature superconductivity in RbPH₃ facilitated by ionic anharmonicity
• High- and medium-entropy nitride coatings from the Cr-Hf-Mo-Ta-W-N system: properties and high-temperature stability
• Bridging the Synthesizability Gap in Perovskites by Combining Computations, Literature Data, and PU Learning
• Quantum oscillations and anisotropic magnetoresistance in the quasi-two-dimensional Dirac nodal line superconductor YbSb₂
• Thermodynamics of proton insertion across the perovskite-brownmillerite transition in La0.5Sr0.5CoO3-δ
• Fermi surface and Berry phase analysis for Dirac nodal line semimetals: cautionary tale to SrGa₂ and BaGa₂
• Pyrite–bismuth telluride heterojunction for hybrid electromagnetic-to-thermoelectric energy harvesting
• AtomWorld: A Benchmark for Evaluating Spatial Reasoning in Large Language Models on Crystalline Materials
• Electrocatalytic nitrate reduction to ammonia on defective Au1Cu (111) single-atom alloys
• Polyethylene Hydrogenolysis at Mild Conditions over Ruthenium on Tungstated Zirconia
• Pulsed electroreduction of low-concentration nitrate to ammonia
• Stable anchoring of single rhodium atoms by indium in zeolite alkane dehydrogenation catalysts
• Earth-abundant photocatalyst for H 2 generation from NH 3 with light-emitting diode illumination
• Dispersed surface Ru ensembles on MgO(111) for catalytic ammonia decomposition
• Single-Atom Pt–N3 Sites on the Stable Covalent Triazine Framework Nanosheets for Photocatalytic N2 Fixation
• Elucidating electrochemical nitrate and nitrite reduction over atomically-dispersed transition metal sites
• Contribution of Nitrogen Vacancies to Ammonia Synthesis over Metal Nitride Catalysts
• Highly Active Ir/In2O3 Catalysts for Selective Hydrogenation of CO2 to Methanol: Experimental and Theoretical Studies
• Improper-proper ferroelectric competition as a mechanism for multistate polarisation and ferrielectric-like behaviour
• Investigation of the Effect of Thermal-Induced Atomic Motion on the Conductance of Copper Thin Films
• exa-AMD: An Exascale-Ready Framework for Accelerating the Discovery and Design of Functional Materials
• Macro-Dipole-Constrainted Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical Interfaces
• Ag-Au alloys BCS-like Superconductors?
• Ferroelectric polarization switching with a remarkably high activation-energy in orthorhombic GaFeO3 thin films
• A Defect Engineered Electrocatalyst that Promotes High-Efficiency Urea Synthesis under Ambient Conditions
• Oxide-Derived Core–Shell Cu@Zn Nanowires for Urea Electrosynthesis from Carbon Dioxide and Nitrate in Water
• Na + -gated water-conducting nanochannels for boosting CO 2 conversion to liquid fuels
• Tuning reactivity of Fischer–Tropsch synthesis by regulating TiOx overlayer over Ru/TiO2 nanocatalysts
• A study of the electronic and ionic structure, for competing states of fully and partially ionized hydrogen, using the neutral pseudo-atom method as well as a classical map for the electron subsystem
• Efficient E(3)-equivariant framework for universal charge density prediction
• Alloying to Tune the Bandgap of the AM2Pn2 Zintl Compounds
• Polarization Domain Mapping From 4D-STEM Using Deep Learning
• Strain-Gradient-Driven Decoupling of Thermal Suppression from Anisotropy in \beta-Ga2O3
• The diffusion-driven orthorhombic to tetragonal transition in YBa₂Cu₃O₇ derived with a machine learning interatomic potential
• Topological Textures in Zr-Substituted Barium Titanate
• Fine-Tuning Bulk-oriented Universal Interatomic Potentials for Surfaces: Accuracy, Efficiency, and Forgetting Control
• Fingerprinting Organic Molecules for the Inverse Design of Two-Dimensional Hybrid Perovskites with Target Energetics
• Spin and Orbital Edelstein effect in gated monolayer transition metal dichalcogenides
• Guided Diffusion for the Discovery of New Superconductors
• Sliding multiple polarization states and controllable anomalous Hall conductivity in bilayer MnSb2Se4 with Mn–Sb antisites
• The role of the solid-melt interface in accelerating the self-catalyzed growth kinetics of III-V semiconductors
• Demagnetization-Driven Nanoscale Chirality-Selective Thermal Switch
• Improved Methanol-to-Formate Electrocatalytic Reaction by Engineering of Nickel Hydroxide and Iron Oxyhydroxide Heterostructures
• Towards atomic-scale smooth surface manufacturing of β-Ga2O3 via highly efficient atmospheric plasma etching
• Iron sulfide-catalyzed gaseous CO2 reduction and prebiotic carbon fixation in terrestrial hot springs
• Surface‐Decoupled Altitudinal and Azimuthal Triptycene‐Fused Tetrapodal Molecular Motors
• Unraveling the electronic control of hydride-ion diffusivity in oxyhydrides from model studies on BaTiO 3−2 x H x □ x
• Complex Structure of Molten FLiBe (2 Li F – Be F 2 ) Examined by Experimental Neutron Scattering, X-Ray Scattering, and Deep-Neural-Network Based Molecular Dynamics
• Active learning based generative design for the discovery of wide bandgap materials
• ADAPT: Lightweight, Long-Range Machine Learning Force Fields Without Graphs
• Unusual Valence of Ru and Prediction of Magnetism, Anomalous Hall Conductivity in a Newly Synthesized Double Perovskite Compound Ca₂CoRuO₆
• Space Group Conditional Flow Matching
• Monolayer Phosphorene-Metal Interfaces
• Metamagnetic Transitions in Few-Layer CrOCl Controlled by Magnetic Anisotropy Flipping
• Data-driven composition-only machine learning for high-performance solid-state electrolytes
• RAFFLE: active learning accelerated interface structure prediction
• Enhanced electrocatalytic hydrogen evolution with bimetallic Ru/Pt nanoparticles supported on nitrogen-doped reduced graphene oxide
• Data-driven exploration of layered double hydroxide crystals exhibiting high fluoride ion adsorption properties and chemical stability
• How novel is protactinium: Insights into the structure and properties of (PaO) 2 (SO 4 ) 3 (H 2 O) 2
• A chiral metal–organic framework fluorescent sensor incorporating H 8 -BINOL
• Enabling Type I Lattice-Matched Heterostructures in SiGeSn Alloys Through Engineering Composition and Short-Range Order: A First-Principles Perspective
• Photo-induced chirality in a nonchiral crystal
• Superconductivity at 22.3 K in Compressed Sodium-intercalated Graphite
• Rapid Detection of Explicit Volatile Organic Compounds for Early Diagnosis of Lung Cancer Using MoSi2N4 Monolayer
• Density isobar of water and melting temperature of ice: Assessing common density functionals
• A Quantum-Chemical Bonding Database for Solid-State Materials
• Vanadium photoluminescence in 3C-SiC
• Nano-Space Confinement Drives Rational Closed Pore Design in Hard Carbons for High-Capacity and High-Rate Sodium Storage
• Modulating Lattice Oxygen and Transport Kinetics of Li-Rich Cathodes in All-Solid-State Batteries Through Multifunctional Li3ScF6 Protective Layer
• Interfacial Engineering for High-Output, Mechanically Robust Fully Stretchable Moisture-Electric Generators
• Mechanochemistry for ammonia synthesis under mild conditions
• Reversible phase transition of indium hydroxide for giant mechanical energy storage
• From semiconductor to metal: A reversible tuning of electronic properties of mono to multilayered SnS₂ under applied strain
• Epitaxial Growth and Band Structure of Antiferromagnetic Mott Insulator CeOI
• Nature of Valance Band Splitting on Multilayer MoS2
• Modeling the Equilibrium Vacancy Concentration in Multi-Principal Element Alloys from First-Principles
• Stability and Superconductivity of Ternary Polyhydrides
• Scalable Foundation Interatomic Potentials via Message-Passing Pruning and Graph Partitioning
• Direct Deoxygenation of Phenol over Fe-based Bimetallic Surfaces using On-the-fly Surrogate Models
• Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Dataset Generation for Training Machine-Learned Interatomic Potentials
• Topological nontrivial berry phase in altermagnet CrSb
• Thermodynamic assessment of the Li, Na, K, Cs | F, I reciprocal salt for MSR applications
• An integrated first principles and experimental investigation of the relationship between structural rigidity and quantum efficiency in phosphors for solid state lighting
• Atomistic Insights into Cu/amorphous-Ta_xN Interfacial Adhesion via Machine Learning Interatomic Potentials: Effects of Stoichiometry and Interface Construction
• Ambient-pressure superconductivity above 22 K in hole-doped YB2
• Machine learning reveals orbital interaction in crystalline materials
• Negative Charge Transfer: Ground State Precursor towards High Energy Batteries
• AMaRaNTA: Automated First-Principles Exchange Parameters In 2D Magnets
• Massive Discovery of Low-Dimensional Materials from Universal Computational Strategy
• Multipole analysis of spin currents in altermagnetic MnTe
• A Universal Framework for Controlling Non-Relativistic Spin Splitting
• Efficient Grand Canonical Global Optimization with On-the-fly-trained Machine-learning Interatomic Potentials
• Type-II Band Alignment in the β-Ga₂O₃/Rutile GeO₂ Heterojunction toward Solar-Blind Photodetection: A first-principles study
• Intrinsic defect intolerance in the ultra-pure metal PtSn₄
• SPARC: Simulation Package for Ab-initio Real-space Calculations
• Optical Switching of Robust Ferroelectric Polarization on Epitaxial Hf0.5Zr0.5O2 Integrated with BaTiO3
• Unlocking Reversible Mn2+/MnO2 Chemistry in Semisolid Slurry Electrodes for High-Performance Aqueous Zn–Mn Batteries
• Multiscale Theoretical Calculations Empower Robust Electric Double Layer Toward Highly Reversible Zinc Anode
• Reproducible Fabrication of Perovskite Photovoltaics via Supramolecule Confinement Growth
• Dynamic Network- and Microcellular Architecture-Driven Biomass Elastomer toward Sustainable and Versatile Soft Electronics
• STM study of single phosphorus incorporation into silicon by heating PBr3 on Si(100)
• A Universal Crystal-Field Design Principle for Orbital-Order-Driven Altermagnetism
• Unconventional and Fragile Magnetic Exciton in a van der Waals Quantum Magnet
• Anisotropic Tensile Strength and Fracture Mechanism of θ-TaN: A Machine-Learning Potential Molecular Dynamics Study
• Entropy-Modulated Oxide–Metal Catalyst Architectures for Direct Ammonia Protonic Ceramic Fuel Cells
• Enhancing the Selective OH− Adsorption for Durable Alkaline Seawater Oxidation at Industrial Current Densities
• From CO 2 to Solid Carbon: Reaction Mechanism, Active Species, and Conditioning the Ce-Alloyed GaInSn Catalyst
• Observation of multiple Dirac states in a magnetic topological material EuMg2Bi2
• Enhancement of quantum capacitance in graphene electrodes by chemical modifications using aliphatic/aromatic molecules and their radicals
• Beyond Conversion Chemistry: Unlocking a Cooperative Solid-Solution–Capacitive Sodium-Storage Mechanism in Nickel Phosphide
• Managing grains and interfaces via ligand anchoring enables 22.3%-efficiency inverted perovskite solar cells
• Drumhead Surface States of Rhombohedral Graphite with Near Ideal Quantum Geometry Condition
• The structure and elasticity of hydrogrossular under high pressure: Implications for the origin of the low-velocity zone in the mantle
• Optimization of Epitaxial Mn4N Thin Films Grown by Sputtering for Spintronic Applications
• Inverse design of bespoke interatomic potentials via active learning by information-matching
• Cleavage-History-Dependent Low-Temperature ARPES Spectra of Charge-Ordered EuAl₄
• Hydrogen Chemisorption and Current-Induced Spin Polarization on NbP
• Intercalation phenomena in two-dimensional hybrid perovskites featuring discrete free volume elements
• Local Thermal Conductivity Patterning in Rotating Lattice Crystals of Anisotropic Sb 2 S 3
• Impact of multivalent cation exchange on the electrochemical polarization and high energy storage of copper telluride nanoparticles: a comprehensive computational study
• Ammonium vanadium oxide nanobelt-integrated sulfur hosts enabling enhanced polysulfide redox kinetics in lithium–sulfur batteries
• Masgent: an AI-assisted materials simulation agent
• Long-range modulation in uranium-bearing hematite superstructure constrained from STEM analysis and ab initio calculations
• Electron Channeling Contrast Imaging of Ferroelastic Domains
• Symmetry-adapted graph neural networks for constructing molecular dynamics force fields
• Reentrance of spin-driven ferroelectricity through rotational tunneling of ammonium
• Exposure of Active Metal Sites on Cu 14 Nanoclusters for Highly Selective Electrocatalytic Nitrate Reduction
• Spin-dependent optical activity of the telecom range ClV center in SiC: a wavefunction theory analysis
• Mechanistic insights into the synergistic antimicrobial activity of nanodelivered sodium polysulfide as a sustainable strategy to combat Xanthomonas pathogens
• Atomic-resolution imaging reveals nucleus-free crystallization in two-dimensional amorphous ice on graphite
• High-throughput CO-to-acetate electroconversion using current-dependent reconstructed Cu grain boundaries
• High-throughput screening of single atom co-catalysts in ZnIn 2 S 4 for photocatalysis
• Single atom embedded ZnO monolayers as bifunctional electrocatalysts for the ORR/OER: a machine learning-assisted DFT study
• Defect mitigation via fullerene-based functional additives for enhanced efficiency and stability in tin perovskite solar cells
• Selectivity Control in the Nitrogen Reduction Reaction over Mo2C MXene by a Nitrogen-Rich Environment
• Sodium-ion battery cathode materials: towards improved energy-based descriptors for investigating material stability against moisture
• Two-dimensional indium selenide wafers for integrated electronics
• Equilibrium oxygen isotope fractionation in Mg(OH)2-Ca(OH)2-H2O: Insights from in situ high-temperature and high-pressure vibrational spectroscopy
• I/Pu reveals Earth mainly accreted from volatile-poor differentiated planetesimals
• A first-principles investigation on the enthalpy landscape for the hibonite solid solution: Implications for a nebular barometer
• Highly Reversible Lithium Host Materials for High‐Energy‐Density Anode‐Free Lithium Metal Batteries
• Unconventional Electron-Deficient Multicenter Bonds in AIO 3 Perovskites
• Intrinsic point defect tolerance in selenium for indoor and tandem photovoltaics
• Automated generation of structure datasets for machine learning potentials and alloys
• Anionic Strategy-Modulated Magnetic Ordering in Super-elongated Multiferroic Epitaxial Films
• Probing adsorption interactions of lignin derivatives in industrial zeolite catalysts through combining vibrational spectroscopy and ab initio calculations
• Machine-learning enables nitrogen reduction reaction on transition metal doped C 3 B by controlling the charge states
• Rapid flipping between electrolyte and metallic states in ammonia solutions of alkali metals
• Iron–Manganese Dual-Doping Tailors the Electronic Structure of Na3V2(PO4)2F3 for High-Performance Sodium-Ion Batteries
• Atomically Dispersed Pt-Ru Dual-Atom Catalysts for Efficient Low-Temperature CO Oxidation Reaction
• Supramolecular Engineering of Vinylene‐Linked Covalent Organic Framework – Ruthenium Oxide Hybrids for Highly Active Proton Exchange Membrane Water Electrolysis
• Enhancement in the nonlinear optical properties of silver nanoprisms through graphene oxide anchoring
• Revisiting the assignment of atomic charges in metal oxides based on core-level x-ray photoelectron spectra: The case of Ti in SrTiO3(001)
• A new polymorph of white phosphorus at ambient conditions
• Targeted Chemical Looping Materials Discovery by an Inverse Design
• Anomalous circularly polarized light emission in organic light-emitting diodes caused by orbital–momentum locking
• Resonant interlayer coupling in NbSe₂-graphite epitaxial moiré superlattices
• Structure sensitivity of the electrochemical hydrogenation of cis , cis -muconic acid to hexenedioic acid and adipic acid
• Competing multiferroic phases in monolayer and few-layer NiI2
• Constructing a Virtual Furnace for Solid-State Thermodynamic Models
• Metamorphosis in Carbon Network: From Penta-Graphene to Biphenylene under Uniaxial Tension
• Magneto-optical Kerr effect in an A-type antiferromagnet
• Magnetic-field-induced enhanced electrochemical energy storage performance of nickel cobalt phosphide
• Synergistic effect of transmutation rhenium/osmium and vacancy clusters on hydrogen retention in tungsten
• Spin gapless state in ferromagnetic CuMnO 2 : A first principles study
• Anomalous high-temperature superconductivity in YH₆
• CsV₃Sb₅: a ℤ₂ topological kagome metal with a superconducting ground state
• Unconventional Magnetism, Sliding Ferroelectricity, and Magneto-Optical Kerr Effects in a Multiferroic Bilayer
• Direct evidences of pentagonal silicon chains and magic clusters
• Strain-induced anion ordering in perovskite oxyfluoride films
• Boron-Insertion-Induced Lattice Engineering of Rh Nanocrystals Toward Enhanced Electrocatalytic Conversion of Nitric Oxide to Ammonia
• Universal Machine Learning Potentials under Pressure
• Geometrical, electronic, and magnetic properties ofNa0.5CoO2from first principles
• A combinatorial study of full Heusler alloys by first‐principles computational methods
• Exploring Cation Selection and Disorder within Entropy-Driven A₆B₂O₁₇ (A=Zr/Hf, B=Nb/Ta) Oxides
• In situ formation of ZnOx species for efficient propane dehydrogenation
• Simulation of 6 pulse GTO thyristor converter and harmonics analysis
• Nanoscale Strain Evolution and Grain Boundary-Mediated Defect Sink Behavior in Irradiated SiC: Insights from N-PED and DFT
• Water structuring at stacked graphene interfaces unveiled by machine-learning molecular dynamics
• Sodium-Decorated Ennea-Graphene: A Novel 2D Carbon Allotrope for High-Capacity Hydrogen Storage
• Anharmonicity-driven phonon avoided crossing and anomalous thermal transport in nodal-line semimetal ZrSiS
• Spin-Axis Dynamic Locking
• Electronic-correlation-assisted charge stripe order in a Kagome superconductor
• Insights into CO dimerization at electrified Cu interfaces from large-scale machine learning simulations
• Role of Oxygen during Methane Oxidation on Pd₁/PdO₁@CeO₂ Surface: A Combined Density Functional Theory, Microkinetic, and Machine Learning Approach
• Orbital hybridization induced band offset phenomena in NixCd1-xO thin films
• Smallest Fullerene-like Structures of Boron with Cr, Mo, and W Encapsulation
• Alloying of Cu with Ru Enabling the Relay Catalysis for Reduction of Nitrate to Ammonia
• Protection of metal interfaces against hydrogen-assisted cracking
• Same-group element replacement enhances superconductivity in clathrate-like YH4
• Design, synthesis, and physical properties of the intergrowth compound Eu₂CuZn₂As₃
• Tuning Magnetic and Electronic Properties of Double Perovskite La₂CoIr_1-xTi_xO₆
• How Realistic are Idealized Copper Surfaces? A Machine Learning Study of Rough Copper-Water Interfaces
• Unexpected Robustness of the Band Gaps of TiO2 under High Pressures
• Electronic structure and vibrational stability of copper-substituted lead apatite LK-99
• Prediction of Li3Fe8B8 compound with rapid one-dimensional ion diffusion channels
• Phonon polariton Hall effect
• Phase Behavior and Ion Transport in Lithium-Niobium-Tantalum Oxide Alloys
• Mechanistic Insights into Complete Methane Oxidation on Single-Atom Pd Supported by SSZ-13 Zeolite: A First-Principles Study
• Novel Quantum Spin Liquid states in the S = (1)/(2) three-dimensional compound Y₃Cu₂Sb₃O₁₄
• Intrinsic Berry Curvature Driven Anomalous Hall and Nernst Effect in Co₂MnSn
• Spin-Orbital Altermagnetism
• Gaussian graphical models with graph constraints for magnetic moment interaction in high entropy alloys
• Coking-Resistant Sub-Nano Dehydrogenation Catalysts: Pt_nSn_x/SiO₂ (n = 4, 7)
• Bichromatic Moiré Superlattices for Tunable Quadrupolar Trions and Correlated States
• Ultrafast controlling net magnetization in g-wave altermagnets via laser fields
• High-Throughput Quantification of Altermagnetic Band Splitting
• S1-MatAgent: A planner driven multi-agent system for material discovery
• Ambient-Pressure Superconductivity from Boron Icosahedral Superatoms
• Negative Magnetoresistance in Topological Semimetals of Transition-Metal Dipnictides with Nontrivial Z2 Indices
• Cooperative Suppression Strategy for Dual Thermal Transport Channels in Crystalline Materials
• Li+/H+ exchange in solid-state oxide Li-ion conductors
• Enhancing Interconnect Reliability and Performance by Converting Tantalum to 2D Layered Tantalum Sulfide at Low Temperature
• Understanding oxide surface stability: Theoretical insights from silver chromate
• Confinement-induced altermagnetism in RuO2 ultrathin films
• Phonons Drive the Topological Phase Transition in Quasi-One-Dimensional Bi₄I₄
• Accelerating Long-Term Molecular Dynamics with Physics-Informed Time-Series Forecasting
• Thermal Transport of GaN/Substrate Heterostructures under Non-Uniform Heat Source
• Germanene: the germanium analogue of graphene
• Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide
• Silicene/boron nitride heterostructure for the design of highly efficient anode materials in lithium-ion battery
• Alloying effects on the plasticity of magnesium: comprehensive analysis of influences of all five slip systems
• A Performance and Cost Assessment of Machine Learning Interatomic Potentials
• Spin-polarized oxygen evolution reaction under magnetic field
• Stability of Implanted Transition Metal Dopants in Rock-salt Oxides
• Defect-impurity complex induced long-range ferromagnetism in GaN nanowires
• Origin of Anomalous Size Effects in Ferroelectric Hafnia Thin Films
• Single atom Ru doping 2H-MoS2 as highly efficient hydrogen evolution reaction electrocatalyst in a wide pH range
• Skeletal editing by tip-induced chemistry
• Two-dimensional Dirac nodal-line semimetal protected by symmetry
• Orbital Hybridization-Driven Stabilization and Reactivity on an Asymmetrically Reconstructed Polar CeO2(100) Surface
• Effects of training machine-learning potentials for radiation damage simulations using different pseudopotentials
• Prediction of new multiferroic and magnetoelectric material Fe3Se4
• Laser Mössbauer spectroscopy of ²²⁹Th
• Synergetic Enhancement of Power Factors and Suppression of Lattice Thermal Conductivities via Biaxial Strain in ScAgSe₂ and TmAgTe₂
• Matching the kinetics of natural enzymes with a single-atom iron nanozyme
• OpenCSP: A Deep Learning Framework for Crystal Structure Prediction from Ambient to High Pressure
• Evolution from Topological Dirac Metal to Flat-band-Induced Antiferromagnet in Layered KxNi4S2 (0<=x<=1)
• Elemental Frequency-Based Supervised Classification Approach for the Search of Novel Topological Materials
• A scalable metal-organic framework as a durable physisorbent for carbon dioxide capture
• Unusual ferromagnetic band evolution and high Curie temperature in monolayer 1T-CrTe2 on bilayer graphene
• Surfaces and interfaces of infinite-layer nickelates studied by dynamical mean-field theory
• Bilateral Hydrogenation Realizes High-Temperature Quantum Anomalous Hall Insulator in 2D Cr₂Ge₂Te₆
• Identifying the magnetic genes in fully- and partially-ordered V₂XAl (X = Cr, Mn, Fe, Co, Ni) Heusler alloys
• Revisiting intrinsic spin defects in hexagonal boron nitride with r2SCAN
• Non-monotonic band flattening near the magic angle of twisted bilayer MoTe₂
• Absence of two-orbital superconductivity in cuprate family: A DFT+DMFT perspective
• Stability of Two-Dimensional Iron-Carbides Suspended across Graphene Pores: First-principles Particle Swarm Optimization
• Benchmarking CHGNet Universal Machine Learning Interatomic Potential Against DFT and EXAFS: Case of Layered WS2 and MoS2
• Percolation Diagrams Derived from First-Principles Investigation of Chemical Short-Range Order in Binary Alloys
• Interlocking mechanism between molecular gears attached to surfaces
• Generative Quasi-Continuum Modeling of Confined Fluids at the Nanoscale
• Microscopic Phase-Transition Framework for Gate-Tunable Superconductivity in Monolayer WTe₂
• Accelerating first-principles molecular-dynamics thermal conductivity calculations for complex systems
• Laser-engineered Γ-point Topology in Trigonal Bismuthene
• Decoratypes: An Extensible Crystal Taxonomy for Machine Learning-Guided Materials Discovery
• Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters
• Magnetostriction as the origin of the magnetodielectric effect in La2CoMnO6
• Benchmarking Universal Interatomic Potentials on Zeolite Structures
• Bayesian Prior Construction for Uncertainty Quantification in First-Principles Statistical Mechanics
• Computational discovery of new 2D materials using deep learning generative models
• PLaID++: A Preference Aligned Language Model for Targeted Inorganic Materials Design
• Altermagnetic Proximity Effect
• Sub-nanosecond structural dynamics of the martensitic transformation in Ni-Mn-Ga
• Quasidegenerate charge-density wave states in 1T-TiSe₂
• Fullqubit alchemist: Quantum algorithm for alchemical free energy calculations
• Correlation Matrix Method for Phonon Quasiparticles
• Modulation of structural short-range order due to chemical patterning in multi-component amorphous interfacial complexions
• Quantization of spin circular photogalvanic effect in altermagnetic Weyl semimetals
• Orbital Hybridization-Induced Ising-Type Superconductivity in a Confined Gallium Layer
• Giant Splitting of Folded Dirac Bands in Kekulé-ordered Graphene with Eu Intercalation
• Multi-Fidelity Gaussian Process based Empirical Potential Development for Si:H Nanowires
• Energy dependent Chemical Interface Damping induced by 1-Decanethiol Self-Assembled Monolayer on Au(111)
• Coexisting Kagome and Heavy Fermion Flat Bands in YbCr₆Ge₆
• Hot-Ham: an accurate and efficient E(3)-equivariant machine-learning electronic structures calculation framework
• Surface reconstruction and orthogonal decoupling in SrAl4 and EuAl4
• ⁵¹V NMR evidence for interlayer-modulated charge order and a first-order low-temperature transition in CsV₃Sb₅
• A generalized and adaptable tensor-contraction-based cluster expansion formalism for multicomponent solids
• Low-rank matrix and tensor approximations: advancing efficiency of machine-learning interatomic potentials
• Nature of magnetic exchange interactions in kagome antiferromagnets FeGe and FeSn
• Vacancy defects in nitrogen doped diamond
• Electrocatalytic Nitrate Reduction on Oxide-Derived Silver with Tunable Selectivity to Nitrite and Ammonia
• Mo Atom Rearrangement Drives Layer-Dependent Reactivity in Two-Dimensional MoS2
• Lattice dynamics of the infinite-layer nickelate LaNiO₂
• Signatures of emergent surface states across a displacive topological phase transition in Bi₄I₄
• Role of Fe intercalation on the electronic correlation in resistively switchable antiferromagnet Fe_xNbS₂
• Symmetries in zero and finite center-of-mass momenta excitons
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Efficient urea electrosynthesis from carbon dioxide and nitrate via alternating Cu–W bimetallic C–N coupling sites
• Magnetic resonance and microwave resistance modulation in van der Waals colossal-magnetoresistance material
• Ionic Transport in Potential Coating Materials for Mg Batteries
• Octupole-driven spin-transfer torque switching of all-antiferromagnetic tunnel junctions
• Machine learning-accelerated search of superconductors in B-C-N based compounds and R3Ni2O7-type nickelates
• Engineering single-atomic ruthenium catalytic sites on defective nickel-iron layered double hydroxide for overall water splitting
• Modulating Coordination Environment of Single-Atom Catalysts and Their Proximity to Photosensitive Units for Boosting MOF Photocatalysis
• Generative AI for Crystal Structures: A Review
• A Concise Review of Recently Synthesized 2D Carbon Allotropes: Amorphous Carbon, Graphynes, Biphenylene and Fullerene Networks
• Ultrafast anisotropic exciton transport in phosphorene
• Electronic and gap properties of Sb and Bi based halide perovskites: An ab-initio study
• Improving the intrinsic activity of ultrathin 2D–2D heterostructures by bridge-bonded Ni–O–Ti ligands for efficient oxygen evolution
• Medium-range structural order in amorphous arsenic
• Spin-orbit torque control of topology in intrinsic antiferromagnetic insulators
• Quantum Computation of the Electronic Structure of Some Prototype Solids
• Pressure Induced Fermi Surface Deformation in Lithium
• Single-Atom Vacancy Defect to Trigger High-Efficiency Hydrogen Evolution of MoS2
• Superconducting Diode Effect in Gradiently Strained Nb0.5Ti0.5N Films
• Role of correlations in Ruddlesden-Popper bilayer nickelates under compressive strain
• Challenges in Non-Polymeric Crystal Structure Prediction: Why a Geometric, Permutation-Invariant Loss is Needed
• First-principles investigation of Sr-Ce-M-O perovskites for solar thermochemical water splitting
• Integration of promising piezoelectric and photocatalytic properties in Janus InXY (X = S, Se, Te; Y = Cl, Br, I) monolayers and their heterojunctions
• Multi-Orbital Charge Transfer into Nonplanar Cycloarenes Revealed with CO-Functionalized Tips
• Common errors in BoltzTraP-based calculations
• Insights into the Structure and Dynamics of Water at Co₃O₄(001) Using a High-Dimensional Neural Network Potential
• Magnetism Enhanced Surface Bonding of O₂ on CoPt
• Adsorption of Metallic, Metalloidic, and Nonmetallic Adatoms on Two-Dimensional C3N
• Exploring the signature of two ferromagnetic states and goniopolarity in LaCrGe3 through Hall effect
• When Energy and Information Revolutions Meet 2D Janus
• Hybrid Quantum-Classical Simulations of Graphene Analogues: Adsorption Energetics Beyond DFT
• Understanding the atomically precise evolution of the miscibility of newly prepared face-centered cubic W-Cu nanoalloys and its asymmetry
• Correlation tuned Fermi-arc topology in a Weyl ferromagnet
• Strain-Modulated Interlayer Charge and Energy Transfers in MoS2/WS2 Heterobilayer
• Molecular Precursors-Induced Surface Reconstruction at Graphene/Pt(111) Interfaces
• Altermagnetic Shastry-Sutherland fullerene networks
• Spectral Gaps with Quantum Counting Queries and Oblivious State Preparation
• Thermoelectric transport properties of electron doped pyrite FeS2
• Decoding local framework dynamics in the ultra-small pore MOF MIL-120(Al) CO2 sorbent with Machine Learned Potentials
• Electric-field induced half-metallicity in a two-dimensional ferromagnetic Janus VSSe bilayer
• Accurate Screening of Functional Materials with Machine-Learning Potential and Transfer-Learned Regressions: Heusler Alloy Benchmark
• Lattice-induced spin dynamics in Dirac magnet CoTiO3
• Atomistic understanding of hydrogen bubble-induced embrittlement in tungsten enabled by machine learning molecular dynamics
• Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry
• Data for Physics-informed Hamiltonian learning for large-scale optoelectronic property prediction
• Search for thermodynamically stable ambient-pressure superconducting hydrides in GNoME database
• Kinetic pathways of coesite densification from metadynamics
• MnBr₂ on the graphene on Ir(110) substrate: growth, structure, and super-moirè
• Automated Modeling of Polarons: Defects and Reactivity on TiO₂(110) Surfaces
• Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys
• Quasi-One-Dimensional Higher-Order Topological Insulators
• Signatures of superconductivity near 80 K in a nickelate under high pressure
• Wannier90 as a community code: new features and applications
• Exploration of Hexagonal, Layered Carbides and Nitrides as Ultra-High Temperature Ceramics
• Atomistic Structure of Transient Switching States in Ferroelectric AlScN
• The effect of multi-occupancy traps on the diffusion and retention of multiple hydrogen isotopes in irradiated tungsten and vanadium
• Investigating the Electrical Transport Properties and Electronic Structure of Zr2CuSb3
• Three-Dimensional Continuous Multi-Walled Carbon Nanotubes Network-Toughened Diamond Composite
• An Adapted Similarity Kernel and Generalized Convex Hull for Molecular Crystal Structure Prediction
• GridFF: Efficient Simulation of Organic Molecules on Rigid Substrates
• The Versatile Electronic, Magnetic and Photo‐Electro Catalytic Activity of a New 2D MA2Z4 Family**
• Revisiting thermal transport in CuCl: First-principles calculations and machine learning force fields
• Equivariant Electronic Hamiltonian Prediction with Many-Body Message Passing
• Janus S-XSSe: a new family of 2D polar half-metals with stacking-engineered magnetism and antiferromagnetic spin splitting
• Investigating charge transfer dynamics at the nanoscale
• An accurate DFT-1/2 approach for shallow defect states: Efficient calculation of donor binding energies in silicon
• Mechanically tunable spontaneous vertical charge redistribution in few-layer WTe2
• Modeling oxygen-void interactions in uranium nitride
• An ab initio molecular dynamics exploration of associates in Ba-Bi liquid with strong ordering trends
• NV-like Defects More Common Than Four-Leaf Clovers: A Perspective on High-Throughput Point Defect Data
• Topologically trivial semiconducting behavior and polaronic effects in antiferromagnetic EuZn₂As₂ and EuCd₂Sb₂
• Atomistic mechanisms of phase transitions in all-temperature barocaloric material KPF₆
• Piezomagnetism-driven magnetoelectric coupling in altermagnetic multiferroic K3Cr2F7
• Dislocation-mediated short-range order evolution during thermomechanical processing
• Detection of hidden structures on all scales in amorphous materials and complex physical systems: basic notions and applications to networks, lattice systems, and glasses
• The (e_g ⊗ e_u) ⊗ E_g product Jahn-Teller effect in the neutral group-IV--vacancy quantum bits in diamond
• Mg decorated Boron doped Graphene for Hydrogen Storage
• Effects of Defects on Thermal Transport across Solid/Solid Heterogeneous Interfaces
• aims-PAX: Parallel Active eXploration for the automated construction of Machine Learning Force Fields
• CoRuTiGe: A Possible Spin Gapless Semiconductor
• Phase transitions driven by solute concentration, temperature, and pressure in uranium-6wt % niobium alloy
• Transport evidence of current-induced nematic Dirac valleys in a parity-time-symmetric antiferromagnet
• Evidence for ultra-water-rich ammonia hydrates stabilized in icy exoplanetary mantles
• How Channel Segregates Originates: The Flow of Accumulated Impurity Clusters in Solidifying Steels
• High-pressure hybrid materials that can store hydrogen in table salt
• Theory of Spiral Magnetism in Weyl semimetal SmAlSi
• Geometrical, electronic and mechanical properties of a new perovskite solid-state lithium-ion electrolyte Li3/8Sr7/16Ta3/4Hf1/4O3: A first-principles study
• Control of magnetic transition, metal–semiconductor transition, and magnetic anisotropy in noncentrosymmetric monolayer Cr2Ge2Se3Te3
• Machine-Learning-enabled ab initio study of quantum phase transitions in SrTiO₃
• Type-I Multiferroic VHfO₄ with Strain-Switchable Magnetic Orders and Magnetoelectric Coupling
• Depth, relaxation and temperature dependence of defect complexes in scanning transmission electron microscopy
• Efficient harvesting of electricity, aromatic aldehydes and H 2 from lignin over nanoflower-like cobalt-based bifunctional electrocatalysts
• Optical phonons as a testing ground for spin group symmetries
• CrystalDiT: A Diffusion Transformer for Crystal Generation
• Phonon interference effects in GaAs-GaP superlattice nanowires
• Boron Clusters for Metal-Free Water Splitting
• Machine Learning Phonon Spectra for Fast and Accurate Optical Lineshapes of Defects
• Raman Spectroscopy and Aging of the Low-Loss Ferrimagnet Vanadium Tetracyanoethylene
• Thermoelectric Properties of Copper-based Chalcopyrite Semiconductors CuMX₂ (M = Al, Ga, and In; X = S, Se, and Te) from First-Principles Calculations
• Thermoelectric power factor of La 0.9 M 0.1 FeO 3 (M = Ca and Ba) system: Structural, band gap and electrical transport evaluations
• Investigating the Degradation of LATP Solid Electrolyte in High Alkaline Li-O₂ Batteries
• Short-Range Order and Li_xTM_4-x Probability Maps for Disordered Rocksalt Cathodes
• Proximate spin-liquid behavior in the double trillium lattice antiferromagnet K₂Co₂(SO₄)₃
• Robust axion insulator and Chern insulator phases in a two-dimensional antiferromagnetic topological insulator
• Sliding Ferroelectric Metal with Ferrimagnetism
• Ferroelectric switching of interfacial dipoles in α-RuCl₃/graphene heterostructure
• Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspective
• VASPilot: MCP-Facilitated Multi-Agent Intelligence for Autonomous VASP Simulations
• A Raman Probe of Phonons and Electron-phonon Interactions in NbIrTe4
• Role of idealized surface representations in computational area-selective atomic layer deposition: Assessing trimethoxypropylsilane blocking performance for Al2O3 deposition with crystalline SiO2
• Exsolution of Fe-based pyramidal nanostructures from a noble metal doped perovskite matrix
• Dopant Precursor Adsorption into Single-Dimer Windows: Towards Guided Self-Assembly of Dopant Arrays on Si(100)
• A literature-derived dataset of migration barriers for quantifying ionic transport in battery materials
• On-the-Fly Machine Learning of Interatomic Potentials for Elastic Property Modeling in Al-Mg-Zr Solid Solutions
• TorchSim: An efficient atomistic simulation engine in PyTorch
• Multiorbital character of the density wave in trilayer nickelate superconductors
• Isolated spin ladders in Ln₂Ti₉Sb₁₁ (Ln:La-Nd) metals
• Diverse Chemistry of Stable Hydronitrogens, and Implications for Planetary and Materials Sciences
• Many-body perturbation theory vs. density functional theory: A systematic benchmark for band gaps of solids
• Double Helix of atomic displacements in Ferroelectric PbTiO₃
• Intrinsic Layer-Dependent Surface Energy and Exfoliation Energy of van der Waals Materials
• Engineering Phonons in Compositionally Complex Carbide Ceramics
• Diffusion in a d-dimensional rough potential
• Growth of few-layer molecular crystals of PTCDI on hexagonal boron nitride by microspacing air-gap sublimation
• β-Irida-Graphene: A New 2D Carbon Allotrope for Sodium-Ion Battery Anodes
• Competing Magnetic Phases in Li-Fe-Ge Kagome Systems
• EAC-Net: Predicting real-space charge density via equivariant atomic contributions
• Ising spin ladders of orthopyroxene CoGeO₃
• Symmetry-breaking-induced topology in FeSe
• Interstitial oxygen order and its competition with superconductivity in La₂PrNi₂O_7+δ
• Model Accuracy and Data Heterogeneity Shape Uncertainty Quantification in Machine Learning Interatomic Potentials
• Machine learning potential for predicting thermal conductivity of θ-phase and amorphous Tantalum Nitride
• An Analytic Model to Determine the Interstitial-Solute Energetics and Underlying Mechanism in Refractory High-Entropy Alloys
• The Open DAC 2025 Dataset for Sorbent Discovery in Direct Air Capture
• Lattice oxygen activation enabled by high-valence metal sites for enhanced water oxidation
• Open Molecular Crystals 2025 (OMC25) Dataset and Models
• Large anisotropic magnetoresistance in α-MnTe induced by strain
• Classical-to-Quantum Crossover in 2D TMD Field-Effect Transistors: A First-Principles Study via Sub-10 nm Channel Scaling Beyond the Boltzmann Tyranny
• Floquet odd-parity collinear magnets
• Computational study on the half-metallicity in transition metal-oxide-incorporated 2D g-C3N4 nanosheets
• Interface Structure and Electronic Properties in Cubic Boron Nitride - Diamond Heterostructures
• Dopant-induced stabilization of three-dimensional charge order in cuprates
• Dynamics of Li-ion in V2O5 Layers from First-Principles Calculations
• Local interface effects modulate global charge order and optical properties of 1T-TaS₂/1H-WSe₂ heterostructures
• Magnetism at the interface of MoSe₂/V₂O₅ heterostructures
• Structural and electronic properties of V₂O₅ and MoO₃ bulk and ultrathin layers
• External magnetic field suppression of carbon diffusion in iron
• Persistent spin textures, altermagnetism and charge-to-spin conversion in metallic chiral crystals TM₃X₆
• Lippmann-Schwinger Approach for Accurate Photoelectron Wavefunctions and Angle-Resolved Photoemission Spectra from First Principles
• Extrinsic nature of the polarization in hafnia ferroelectrics
• Optimizing α''-Fe₁₆N₂ as permanent magnet via alloying
• Spin-State Engineering of Single Titanium Adsorbates on Ultrathin Magnesium Oxide
• Giant odd-parity magnetoresistance from proximity-induced topological states
• Altermagnetism in 6H perovskites
• Molecular Dynamics Simulations of SrTiO₃ with Oxygen Vacancies using Neural Network Potentials
• Extended Factorization Machine Annealing for Rapid Discovery of Transparent Conducting Materials
• Layer-selective Cooper pairing in an alternately stacked transition metal dichalcogenide
• Density-functional theory study of the interaction between NV^- centers and native defects in diamond
• Lattice tuning of charge and spin transport in β₁₂-borophene nanoribbons
• Electronic Structure of Bimetallic CoRu Catalysts Modulates SWCNT Nucleation
• Multiple Topological Phases Controlled via Strain in Two-Dimensional Altermagnets
• Quantum Criticality by Interaction Frustration in a Square-Planar Lattice
• Ultralow thermal conductivity via weak interactions in PbSe/PbTe monolayer heterostructure for thermoelectric design
• Orbital-selective charge transfer drives two-step negative thermal expansion structural transitions in PbTa2Se4
• Theoretical investigations of the origin of persistent luminescence in spinel oxides MgGa2O4 and MgAl2O4
• Lifting spin degeneracy in rhombohedral trilayer graphene for high magnetoresistance applications
• Heterogeneous Ensemble Enables a Universal Uncertainty Metric for Atomistic Foundation Models
• Anomalous charge density wave in altermagnetism
• Bilayer Phosphorene: Effect of Stacking Order on Bandgap and its Potential Applications in Thin-Film Solar Cells
• First principles study of [111]-oriented epitaxially strained Rare-Earth Nickelate NdNiO₃
• Crystalline electric field and large anomalous Hall effect in the candidate topological material CeGaSi
• Evaluating First-Principles Electron-Phonon Couplings: Consistency Across Methods and Implementations
• Revealing Atomic-Scale Switching Pathways in van der Waals Ferroelectrics
• Sliding Engineering Spin-Valley-Layer Coupling and Altermagnetism in Bilayer Antiferromagnetic Honeycomb Lattices
• Origin of superconductivity and giant phonon softening in TlInTe₂ under pressure
• Type-II Antiferroelectricity
• Mo-Re-W Alloys for High Temperature Applications: Phase Stability, Elasticity, and Thermal Property Insights via Multi-Cell Monte Carlo and Machine Learning
• On the adsorption of oxygen to high entropy alloy surfaces up to 2ML coverage using Density Functional Theory and Monte Carlo calculations
• A first-principles study on the early-stage corrosion of a NiWNb alloy in a chloride salt environment
• Bond-Derived Orbitalwise Coordination Number as an Accurate Reactivity Descriptor for Oxygen Electrochemistry in Transition-Metal Oxides
• Investigation of electronic structure and electrochemical properties of Na2MnSiO4 as a cathode material for Na-ion batteries
• Simphony: A full tight-binding package for lattice vibrations and topological phonon analysis
• Structural and Vibrational Properties of the TiOPc monolayer on Ag(111)
• Unraveling a chemical-bond-driven root of topology in three-dimensional chiral crystals
• Two-dimensional ferroelastic semiconductors in Nb2SiTe4 and Nb2GeTe4 with promising electronic properties
• A comprehensive first principles investigation of A₂BH₆ type (A= Li,Na, and K; B= Al, and Si) double perovskite hydrides for high capacity hydrogen storage
• Enhancing Materials Discovery with Valence Constrained Design in Generative Modeling
• Magnetic ground state, critical analysis of magnetization, and large magnetocaloric effect in the ferromagnetically coupled kagome lattice YCa₃(MnO)₃(BO₃)₄
• Pressure-driven switching of magnetism in layered CrCl3
• Solute segregation-induced activation of grain boundary disconnections
• Ultralow Thermal Conductivity in a Two-Dimensional Material due to Surface Enhanced Resonant Bonding
• Stoichiometric and Non-stoichiometric Cesium Potassium Antimonide Photocathodes: Ab-initio Insights into its Properties for Photoemission
• Physics-grounded generative design of inherently stable, novel and controllable crystal structures
• Improved model for the thermal conductivity of binary metallic systems
• Sub-nm2 ferroelectric domains via charged 180 degree walls in ZrO2
• Equivariant machine learning of Electric Field Gradients -- Predicting the quadrupolar coupling constant in the MAPbI₃ phase transition
• Prediction of Mechanical Properties and Thermodynamic Stability of Ti-N system using MTP Interatomic Potential
• Topological magneto-optics in the non-coplanar antiferromagnet Co_1/3NbS₂: Imaging and writing chiral magnetic domains
• Two-Dimensional PN Monolayer Sheets with Fantastic Structures and Properties
• Coupling N2 and CO2 in H2O to synthesize urea under ambient conditions
• Sulfur vacancy-rich MoS2 as a catalyst for the hydrogenation of CO2 to methanol
• Efficient GW band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
• Advancing the hBN Defects Database through Photophysical Characterization of Bulk hBN
• Strain Engineering of Magnetoresistance and Magnetic Anisotropy in CrSBr
• Out-of-plane ferroelectricity, magnetoelectric coupling and persistent spin texture in two-dimensional multiferroics
• Machine learning interatomic potential for predicting the thermal properties of uranium nitride
• Unraveling Ultrafast Photoionization in Hexagonal Boron Nitride
• Compositional Tuning in NaxAlB14 via Diffusion Control
• First-principles study of the layered thermoelectric material TiNBr
• Local Sensing of Correlated Electrons in Dual-moiré Heterostructures using Dipolar Excitons
• Superconductivity in SrB3C3 clathrate
• Dopants Promoting Ferroelectricity in Hafnia: Insights From A Comprehensive Chemical Space Exploration
• Tuning chiral anomaly signature in a Dirac semimetal via fast-ion implantation
• Giant negative thermal expansion exceeding 1000 K in PrMnO3 via synergy of local structure distortion and orbital disordering
• Tunable spin texture in ferroelectric B i 6 O 9
• Cyclacene-derived carbon lattices with distorted hexagonal tiling and in-plane π-orbitals: coexistence of flat and Dirac bands
• Elucidating the role of stacking faults in TlGaSe2 on its thermoelectric properties
• Lattice Energy Partitions in Crystals of Flexible Molecules and the 40% Limit
• Improving accuracy of interatomic potentials: more physics or more data? A case study of silica
• Superstructures of Cubic and Hexagonal Diamonds Comprising a Family of Novel sp³ Superhard Carbon Allotropes
• Substrate-induced magnetism and topological phase transition in silicene
• Highly efficient extraction of uranium from seawater by polyamide and amidoxime co-functionalized MXene
• Barocaloric thermal batteries
• Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional
• Boosting non-oxide interfacial Co/SiO2 hybrid bonding by selective surface activation
• Quantum simulation of carbon capture in periodic metal-organic frameworks
• Novel sodium titanium phosphite NaTi(HPO3)2 as anode material for lithium-ion batteries: Crystal structure and electrochemical properties
• The Hidden Rules of Bendable Crystals: Quantifying the Energetics of Plastic Deformation at the Molecular Level
• Tailored perovskite crystallization by passivation molecule engineering for efficient light-emitting diodes
• Giant Isotope Effect on the Excited-State Lifetime and Emission Efficiency of the Silicon T Center
• Roles of alkaline-earth metals and electron density of Al 3+ in octanol dehydration for linear alpha-olefin production
• Multivalent ligands regulate dimensional engineering for inverted perovskite solar modules
• Investigation of the effects of heteroatom doping on von-Alpen-type NASICON electrolytes and its applications to solid-state sodium batteries
• Understanding the roles of electronic effect in CO on Pt-Sn alloy surface via band structure measurements
• Clathrate Structure of Fullerite C60
• Designing Two-Dimensional Octuple-Atomic-Layer M₂A₂Z₄ as Promising Photocatalysts for Overall Water Splitting
• Unexpectedly High Cross-plane Thermoelectric Performance in Layered Carbon Nitrides
• Bismuth and Antimony Based Oxyhalides and Chalcohalides as Potential Optoelectronic Materials
• Effective interaction model for coupled magnetism and phase stability in bcc Fe-Co systems
• Achieving ultrahigh strength and ductility in high-entropy alloys via dual precipitation
• Light-Induced Giant Enhancement of the Nonlinear Hall Effect in Two-Dimensional Electron Gases at KTaO3 (111) Interfaces
• Training Data Set Refinement for the Machine Learning Potential of Li-Si Alloys via Structural Similarity Analysis
• Recognition of Surface Oxygen Intermediates on NiFe Oxyhydroxide Oxygen-evolving Catalysts by Homogeneous Oxidation Reactivity
• Prediction of novel stable compounds in the Mg-Si-O system under exoplanet pressures
• Recurrent Neural Network-based Model for Accelerated Trajectory Analysis in AIMD Simulations
• Atomically Abrupt Topological p-n Junction
• Dataset: Statistics makes a difference: Machine learning adsorption dynamics of functionalized cyclooctyne on Si(001) at DFT accuracy
• Atomistic Simulations of Short-range Ordering with Light Interstitials in Inconel Superalloys
• Phonon Weyl points and chiral edge modes with unconventional Fermi arcs in NbSi₂
• Active hydrogen boosts electrochemical nitrate reduction to ammonia
• Ampere-level current density ammonia electrochemical synthesis using CuCo nanosheets simulating nitrite reductase bifunctional nature
• High-T_{\rm c} Ag_xBC and Cu_xBC superconductors accessible via topochemical reactions
• Strongly correlated altermagnet CaCrO₃
• Iron-rich Fe-O compounds with closest-packed layers at core pressures
• Modulation of crystal and electronic structures in topological insulators by rare-earth doping
• Hydrogen Storage on Platinum-Decorated Carbon Nanotubes with Boron, Nitrogen Dopants or Sidewall Vacancies
• Improving structure search with hyperspatial optimization and TETRIS seeding
• Corrosion of Si, C, and SiC in molten salt
• Strain-Engineered Electronic Structure and Superconductivity in La₃Ni₂O₇ Thin Films
• Unravelling Water Stability and Electrical Conductivity of 2D Layered Metal-Organic Frameworks in Aqueous Solutions
• Effect of Group-V Impurities on the Electronic Properties of Germanium Detectors: An Insight from First-Principles Calculations
• Sliding multiferrocity in van der Waals layered CrI₂
• Strength of the dominant scatterer in graphene on silicon oxide
• Mechanically and electrically switchable triferroic altermagnet in a pentagonal FeO2 monolayer
• Altermagnetism and Weak Magnetism in the Insulating Distorted Perovskite Antiferromagnet NaOsO₃
• Giant magneto-cubic in-plane Hall effect in a nonmagnetic material
• Exciton photoemission from a ground state of a solid Ta2Pd3Te5
• Interstitially bridged van der Waals interface enabling stacking-fault-free, layer-by-layer epitaxy
• Tuning the nonlinear optical properties of SnO 2 –rGO nanocomposites: exploration using conventional Z-scan and thermal lensing models
• Origin of Suppressed Ferroelectricity in k-Ga₂O₃: Interplay Between Polarization and Lattice Domain Walls
• Unveiling two-dimensional electron systems on ultra-wide bandgap semiconductor \mathrmβ-Ga₂O₃
• Density functional theory-based surrogate kinetic models for heterogeneous reactions of hydrocarbon intermediates on silicon carbide
• Challenges and strategies for first-principles simulations of two-dimensional magnetic phenomena
• Lattice-charge coupling in a trilayer nickelate with intertwined density wave order
• One-for-multiple substitution in solid solutions
• Magnetic and ferroelectric phase diagram of twisted CrI₃ layers
• Optical and electrical probing of plasmonic metal-molecule interactions
• Density Functional Theory and Deep-learning to Accelerate Data Analytics in Scanning Tunneling Microscopy
• Parallel Exploration of the Optoelectronic Properties of (Sb,Bi)(S,Se)(Br,I) Chalcohalides
• Carbon chains and graphene nucleus synthesized on Ni(111) surface
• Computational Design of Stable and Highly Ion-conductive Materials using Multi-objective Bayesian Optimization: Case Studies on Diffusion of Oxygen and Lithium
• Light-hole states and hyperfine interaction in electrically-defined Ge/GeSn quantum dots
• High-throughput computational framework for lattice dynamics and thermal transport including high-order anharmonicity: an application to cubic and tetragonal inorganic compounds
• Electron and phonon topology in transition metal material TaSi
• Interplay of short-range bond order and A-type antiferromagnetic order in metallic triangular lattice GdZn₃P₃
• Production of high-carbon-number hydrocarbon bio-aviation fuels via catalytic hydrogenation of vanillin and non-catalytic condensation: a mechanistic study with DFT and experimental insights
• Prediction of structural stability and explosive performance of N-rich Mo–N compounds under high pressures
• Strain-responsive PH-SiBiX monolayers: computational design of multifunctional 2D materials for piezotronic and optoelectronic applications
• Accelerated data-driven materials science with the Materials Project
• Controlling local resistance via electric-field induced dislocations
• Magnetic Properties of Transition-Metal Adsorbed ot-Phosphorus Monolayer: A First-principles and Monte Carlo Study
• Putative excitonic insulating state in narrow-gap semiconductor La₃Cd₂As₆
• Modulating optical properties through cation substitution: composition-property relationships in MI3M III P 3 O 9 N:Eu 2+ (M I = Na, K; M III = Al, Ga, In)
• The intricate relationship between the cooling rate, atomic structure, and mechanical properties of the refractory metal Ta
• Hydrogen diffusion in ceria: solid state NMR, combined scattering and spectroscopic studies, and ab initio calculations
• Water adsorption and dissociation on BeO (001) and (100) surfaces
• Developing a Neural Network Machine Learning Interatomic Potential for Molecular Dynamics Simulations of La-Si-P Systems
• Electric field tuning of the anomalous Hall effect at oxide interfaces
• Precipitation during creep in magnesium–aluminum alloys
• Comment on A Dirac-semimetal two-dimensional BeN4: Thickness-dependent electronic and optical properties [Appl. Phys. Lett. 118, 203103 (2021)]
• All-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems
• Thermal vacancy formation energies of random solid solutions
• Density Functional Theory Study of Th-doped LiCAF and LiSAF for Nuclear Clock Applications
• Modeling the Behavior of Complex Aqueous Electrolytes Using Machine Learning Interatomic Potentials: The Case of Sodium Sulfate
• Kinetically accessible 1D magnetic chains of transition-metal chalcogenides and halides on van der Waals surfaces
• Screening of generalized stacking fault energies, surface energies and intrinsic ductile potency of refractory multicomponent alloys
• Intertwined charge, spin, and orbital degrees of freedom under electronic correlations in the one-dimensional Fe³⁺ chalcogenide chain
• Phonon-Mediated Chirality Transfer from Organic Cation to Inorganic lattice in Hybrid Perovskites
• Revisiting the Abundance of Topological Materials
• On-the-fly machine learning-augmented constrained AIMD to design new routes from glassy carbon to quenchable amorphous diamond with low pressure and temperature
• High Throughput Screening of Transition Metal Binuclear Site for N2 Fixation
• Elliptic preconditioner for accelerating the self consistent field iteration in Kohn-Sham density functional theory
• Quantum metric-based optical selection rules
• The optical absorption spectra of V centers in deformed MgO under pressure
• Aluminum oxide coatings on Co-rich cathodes and interactions with organic electrolyte
• Thermoelectric optimization and quantum-to-classical crossover in gate-controlled two-dimensional semiconducting nanojunctions
• Corner-Sharing PS₄-BS₄ Modes Facilitate Fast Ion Conduction in Lithium Thioborophosphate Iodide Glassy Solid Electrolytes
• Fermi Surface Reconstruction and Anisotropic Linear Magnetoresistance in the Charge Density Wave Topological Semimetal TaTe4
• Hybrid Improper Ferroelectricity: A Mechanism for Controllable Magnetization-Polarization Coupling
• Phase Stability and Transformations in Lead Mixed Halide Perovskites from Machine Learning Force Fields
• A Semi-Empirical Descriptor for Open Circuit Voltage
• Superlubricity of Borophene: Tribological Properties in Comparison to hBN
• Pressure induced ferromagnetic to antiferromagnetic phase transition in transition metal chalcogenide Cr₃Te₄
• Ultrafast Nonthermal Lattice Destabilization and Suppression of Polar Optical Scattering in Electronically Excited α-SiO₂ from First-Principles and Deep Neural Network Potential Modeling
• Quantum transport calculations: An effective medium theory based on the projector augmented wave method with the plane-wave basis
• Strain-Stabilized Interfacial Polarization Tunes Work Function Over 1 eV in RuO2/TiO2 Heterostructures
• Origin of insulating-like behavior of Bi₂Sr₂CaCu₂O_8+x under pressure: A first-principles study
• Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy
• Discovery of High-Temperature Charge Order and Time-Reversal Symmetry-Breaking in the Kagome Superconductor YRu3Si2
• High-Curie-temperature ferrimagnetism and ferroelectricity in Bi2FeMoO6
• First-principles study, fabrication and characterization of (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramic
• Uncovering coupled ionic-polaronic dynamics and interfacial enhancement in Li_xFePO₄
• MP-ALOE: An r2SCAN dataset for universal machine learning interatomic potentials
• Probing the elastic modulus and hardness of superionic boron cluster solid electrolytes
• Strong acoustic phonon suppression leads to ultralow thermal conductivity and enhanced thermoelectric performance in BaCuGdTe₃
• Elucidation of the subcritical character of the liquid--liquid transition in dense hydrogen
• Unexpected Stoichiometries in Mg-O System under High Pressure
• Quadratic piezoelectricity from stacking-engineered interference in multilayer sliding ferroelectrics
• Ferroelectrically Controlled Chirality Switching of Weyl Quasiparticles
• Tuning electronic correlations in the Kagome metals RT₃B₂
• Nitrogen-related short-range order in Fe-Ni-Cr austenitic stainless steels: first principles and cluster expansion study
• Alloying behavior of wide band gap alkaline-earth chalcogenides
• Pressure-induced Superconductivity in dual-topological semimetal Pt2HgSe3
• Direct observation of distinct bulk and edge nonequilibrium spin accumulation in ultrathin MoTe₂
• Prediction of High-Temperature Half Quantum Anomalous Hall Effect in a Semi-magnetic Topological Insulator of MnBi₂Te₄/Sb₂Te₃
• Ferroelectrically Switchable Half-Quantized Hall Effect
• Dynamic Plastic Deformation Delocalization in FCC Solid Solution Metals
• Vanadium-doped HfO₂, multiferroic uncompromised
• Effect of alloying additions on the lattice ordering of Ti₂AlNb intermetallic
• Unraveling the electronegativity-dominated intermediate adsorption on high-entropy alloy electrocatalysts
• Anharmonicity and Coulomb pseudopotential effects on superconductivity in YH₆ and YH₉
• Ferroelectric Antiferromagnetic Lifting of Spin-Valley Degeneracy
• Σ3(111) Grain Boundaries Accelerate Hydrogen Insertion into Palladium Nanostructures
• Dopant Molecularization in β-Ga 2 O 3 : Formation of N 2 under Nonequilibrium Conditions
• Exploring the Complex Landscape of Entropy Stabilized Oxides
• Atomic-scale investigation on the evolution of T1 precipitates in an aged Al-Cu-Li-Mg-Ag alloy
• Advanced Thermoelectric Design: From Materials and Structures to Devices
• Multiscale Modeling of Vacancy-Cluster Interactions and Solute Clustering Kinetics in Multicomponent Alloys
• Tailoring the Electronic Properties of Monoclinic (InxAl1-x)2O3 Alloys via Substitutional Donors and Acceptors
• Lonsdaleite: The diamond with optimized bond lengths and enhanced hardness
• Optimal boron-doped graphene substrate for glucose Raman signal enhancement
• High-entropy-stabilized chalcogenides with high thermoelectric performance
• DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models
• Insights into the Influence of CeO2Crystal Facet on CO2Hydrogenation to Methanol over Pd/CeO2Catalysts
• Unconventional Spintronics from Chiral Perovskites
• Tailoring hard magnetic properties of Fe2MnSn Heusler alloy via interstitial modification: A first-principles approach
• Positive electron affinity of interfacial region in Polyethylene-MgO nanocomposite dielectric
• Hybrid antiferroelectric-ferroelectric domain walls in noncollinear antipolar oxides
• Electronic structure and defect properties of Bi-doped GaN: origins of photoluminescence and optical absorption
• Calculations of point defects in the layered MX2 (M=Mo, W; X=S, Te): Substitution by the groups III, V and VII elements
• Strain Tunable Photocatalytic Ability of BC₆N Monolayer
• Crystal time-reversal symmetry breaking and spontaneous Hall effect in collinear antiferromagnets
• Diffusion of acceptor dopants in monoclinic β-Ga₂O₃
• Adsorbate-induced formation of a surface-polarity-driven nonperiodic superstructure
• The interplay of ferroelectricity and magneto-transport in non-magnetic moiré superlattices
• Density-functional study of oxygen adsorption on Mo(112)
• Calculation of valence electron momentum densities using the projector augmented-wave method
• Nanotubular boron-carbon heterojunctions
• Constricted boron nanotubes
• Ab-initioElectron Transport Calculations of Carbon Based String Structures
• Chiral Single-Wall Gold Nanotubes
• Theoretical insights on C-N coupling mechanism and guidance for screening the catalysts of electrocatalytic urea synthesis by descriptors
• Robust Ferroelectricity in Silicon Dioxide upon Intercalation of Ammonia
• Design of a Tunable, High‐performance Mixed Matrix Membrane Platform for Gas Separations
• Finite temperature coupled cluster theories for extended systems
• Topological Electronic and phononic chiral edge states in SiTc Crystal
• Giant switchable ferroelectric photovoltage in double-perovskite epitaxial films through chemical negative strain
• Anion-mediated unusual enhancement of negative thermal expansion in the oxyfluoride of PbTiO 3
• Solid‐State Structures of Three Zinc(II) Coordination Polymers with 3‐(1H‐Imidazol‐1‐yl)propanoate Linkers Prepared in Water
• Advancing CO2 Conversion with Cu‐LDHs: A Review of Computational and Experimental Studies
• AI-Assisted Rapid Crystal Structure Generation Towards a Target Local Environment
• Dimerization of Ag adatoms on Si(100) at surprisingly low temperature due to adatom migration on top of Si-dimer rows
• Gallium incorporation in blue-emitting In 1− x Ga x P alloy quantum dots facilitated by monomeric gallium precursors
• Stacking dependent piezoelectric response of bilayer and heterobilayer group-IV monochalcogenides under applied external strain
• The d-p band-inversion topological insulator in bismuth-based skutterudites
• Defect complexes in CrSBr revealed through electron microscopy and deep learning
• UMA: A Family of Universal Models for Atoms
• Regulate the direct-indirect electronic band gap transition by electron-phonon interaction in BaSnO3
• Band-Gap Tunability in Anharmonic Perovskite-like Semiconductors Driven by Polar Electron-Phonon Coupling
• First-principles characterization of native defects and oxygen impurities in GaAs
• PEXSI-Σ: A Green's function embedding method for Kohn-Sham density functional theory
• In-situ 3D Imaging of Catalysis Induced Strain in Gold Nanoparticles
• Accelerated discovery and design of Fe-Co-Zr magnets with tunable magnetic anisotropy through machine learning and parallel computing
• Investigation of the Yu-Shiba-Rusinov states of a multi-impurity Kondo system
• Fine-Tuning Universal Machine-Learned Interatomic Potentials: A Tutorial on Methods and Applications
• Microscopic origin of the magnetic interactions and their experimental signatures in altermagnetic La₂O₃Mn₂Se₂
• Spin-orbit interaction, band topology, and spin texture in BiInO3(001) surface
• Nonsymmorphic symmetry-enforced hourglass fermions and Rashba-Dresselhaus interaction in BiInO₃
• Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting
• Structure Sensitivity of Pd Facets for Enhanced Electrochemical Nitrate Reduction to Ammonia
• All-electric control of skyrmion-bimeron transition in van der Waals heterostructures
• The electronic structures, magnetic transition and Fermi surface instability of room-temperature altermagnet KV₂Se₂O
• Diverse polymorphs and phase transitions in van der Waals In₂Se₃
• Ferroelectricity in 6 Angstrom-Thick Two-dimensional Ga₂O₃
• Atomically Precise [Cu 23 H 4 (SC 7 H 7 ) 18 (PPh 3 ) 6 ] Nanocluster: Structural Integration of Johnson Solids through a Cu(0) Center and Electrocatalytic Functionality
• exa-AMD: A Scalable Workflow for Accelerating AI-Assisted Materials Discovery and Design
• Zeeman-type spin splittings in strained d-wave altermagnets
• High Temperature Quantum Emission from Covalently Functionalized van der Waals Heterostructures
• Symmetry Classification of Magnetic Orders and Emergence of Spin-Orbit Magnetism
• High-temperature helical edge states in BiSbTeSe₂/graphene van der Waals heterostructure
• Theoretical study on ambient pressure superconductivity in La₃Ni₂O₇ thin films : structural analysis, model construction, and robustness of s±-wave pairing
• Artificial Symmetry Breaking by Self-Interaction Error
• Atomistic Mechanisms of Mg Insertion Reactions in Group XIV Anodes for Mg-Ion Batteries
• Near-surface Defects Break Symmetry in Water Adsorption on CeO_2-x(111)
• Machine Learning Accelerates Raman Computations from Molecular Dynamics for Materials Science
• Pressure dependence of liquid iron viscosity from machine-learning molecular dynamics
• II-VI Organic-Inorganic Hybrid Nanostructures with Greatly Enhanced Optoelectronic Properties, Perfectly Ordered Structures, and Over 15-Year Shelf Stability
• AI-assisted prediction of catalytically reactive hotspots in nanoalloys
• Generalized energy band alignment model for van der Waals heterostructures with a charge spillage dipole
• Spin-polarized triplet excitonic insulators in Ta3X8 (X=I, Br) monolayers
• SeWS/bilayer-SiC heterojunction: An S-scheme photocatalyst with high visible-light absorption, excellent carrier mobility and adjustable band gap
• First-principles prediction of altermagnetism in transition metal graphite intercalation compounds
• M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations
• First-Principles Calculations of Glycine Formation on Cu(110) Surface
• Stacking-Dependent Electronic Properties in GaSe/GaTe Heterobilayers: A First-Principles Study
• CLAMM: a spin CLuster expansion--Monte Carlo toolkit for Alloys and Magnetic Materials
• Dynamic stability of active sites in hydr(oxy)oxides for the oxygen evolution reaction
• Room-temperature intrinsic nonlinear planar Hall effect in TaIrTe₄
• Thermochemical electronegativities of the elements
• High Curie Temperature Ferromagnetic Semiconductor: Bimetal Transition Iodide V₂Cr₂I₉
• Clarifying the Ti-V Phase Diagram Using First-Principles Calculations and Bayesian Learning
• Tunable symmetry breaking in a hexagonal-stacked moiré magnet
• Machine Learning Potentials for Alloys: A Detailed Workflow to Predict Phase Diagrams and Benchmark Accuracy
• Quantum disordered ground state and relative proximity to an exactly solvable model in the frustrated magnet CeMgAl₁₁O₁₉
• Crystal structures and electronic and magnetic properties of Janus bilayer Cl3Cr2I3
• Unveiling defect motifs in amorphous GeSe using machine learning interatomic potentials
• Strain-Controlled Magnetic Ordering in 2D Carbon Metamaterials
• Ferroelectric switching of quantum anomalous Hall effects in MnBi2Te4 films
• Crystal Structures of Ni₂MnGa from Density Functional Calculations
• First-Principles Thermodynamics of Al₁₀V: An Analytical Treatment of Localized Anharmonic Modes
• Effect of Rashba spin-orbit coupling on topological phases in monolayer ZnIn2Te4
• High-pressure cupric oxide: a room-temperature multiferroic
• Single-layer graphdiyne on Pt(111): Improved catalysis confined under two-dimensional overlayer
• A Coordination-Based Model for the Prediction of Surface Energies and the Shape of Metal Particles
• Two ultra-stable novel allotropes of Tellurium few-layers
• Vacancy-Controlled Superconductivity in Rock-Salt Carbides: Towards Predictive Modelling of Real-World Superconductors
• Superconductivity in Hf₅Sb_3-xRu_x: Are Ru and Sb a critical charge-transfer pair for superconductivity?
• Structure dependent and strain tunable magnetic ordering in ultrathin chromium telluride
• Temperature dependent single- and double-quantum relaxation of negatively charged boron vacancies in hexagonal boron nitride
• Nickel Doping Unlocks Ambient-condition Photostability in Individual Cesium Lead Bromide Perovskite Quantum Dots
• Time-domain decoding of unconventional charge order mechanisms in nonmagnetic and magnetic kagome metals
• Theoretical and Experimental Study of LiBH4-LiBr Phase Diagram
• Weyl semimetal engineering by symmetry control in NiTe₂
• Faceting transition in aluminum as a grain boundary phase transition
• Electronic Correlations Control Interlayer Coupling and Magnetic Transition in MnBi₂Te₄/MnBr₃ Heterostructure
• Giant Rashba effect at the topological surface of PrGe revealing antiferromagnetic spintronics
• FeTaX2: A ferrimagnetic quantum anomalous Hall insulator
• Tuning Band Alignment and Optical Properties of 2D van der Waals Heterostructure via Ferroelectric Polarization Switching
• DFT-based insight into finite-temperature properties of ferroelectric perovskites with lone-pair: the case of CsGeX₃ (X=Cl, Br, I)
• Collective Interference Phonon Spin Manifested in Infrared Circular Dichroism
• Interface-controlled antiferromagnetic tunnel junctions
• Assessing Vibrational Frequencies of CO Adsorbed on Cerium Oxide Surfaces Using SCAN and r2SCAN Functionals
• Pressure-stabilized Planar N4-ring and Bonding Properties in Manganese Nitrides
• Uniaxial stress tuning of interfacial thermal conductance in cubic BAs/4H-SiC heterostructures
• Machine learning potentials for modeling alloys across compositions
• Tailored ordering enables high-capacity cathode materials
• β-Ga2O3-Based Heterojunctions: Exploring Growth Orientations and Alloying Effect
• The role of Cu1–O3 species in single-atom Cu/ZrO2 catalyst for CO2 hydrogenation
• Addressing the lattice stability puzzle in the computational determination of intermetallic phase diagrams
• The origin of synthons and supramolecular motifs: beyond atoms and functional groups
• Investigation of Hole Dopability in Oxygen 2p-Dominated Bands
• Metallic 2D Janus SNbSe layers driven by a structural phase change
• Activation and electrochemical reduction of carbon dioxide by transition metal atom-doped copper clusters
• Comparison of Lithium Diffusion in Isostructural Ta12MoO33 and Nb12MoO33: Experimental and Computational Insights from Single Crystals
• Possible structural quantum criticality tuned by rare-earth ion substitution in infinite-layer nickelates
• An excellent ultraviolet nonlinear optical crystal derived from the polar methylphosphonate unit
• Isovalent cation substitution drives structural transformation and infrared nonlinear optical activity in Eu-based chalcogenides
• Controlling electronic properties of hexagonal manganites through aliovalent doping and thermoatmospheric history
• Origins of chalcogenide perovskite instability
• Deep Potential-Driven Molecular Dynamics of CO Ice Analogues: Investigating Desorption Following Vibrational Excitation
• Ultrafast non-volatile rewritable ferroaxial switching
• Strongly correlated topological surface states in type-II Dirac semimetal NiTe₂
• Roadmap for electronic structure, anharmonicity, and electron-phonon calculations in locally disordered inorganic and hybrid halide perovskites
• Field-free perpendicular magnetization switching by altermagnet with collinear spin current
• Coupled reaction and diffusion governing interface evolution in solid-state batteries
• Topotactic oxidation of Ruddlesden-Popper nickelates reveals new structural family: oxygen-intercalated layered perovskites
• Electron correlations in kagome metals AV₃Sb₅ (A= K, Rb, Cs)
• Coexistence of static and dynamic local magnetic fields in an S = 3/2 honeycomb lattice antiferromagnet Co2Te3O8
• Asymmetric Electronic Band Alignment and Potentially Enhanced Thermoelectric Properties in Phase-Separated Mg2X (X=Si,Ge,Sn) Alloys
• Type III Valley Polarization and Anomalous Valley Hall Effect in Two-Dimensional Non-Janus and Janus Altermagnet Fe2WS2Se2
• Atomistic Simulations of Cation Distribution and Defect Effects on the Performance of Substituted Ferrites
• Tuning of altermagnetism by strain
• A Combined DFT and MD Study on Interface Stability in Ferrite-Cementite Systems
• Fundamental properties of transition-metals-adsorbed graphene
• Nature of nonanalytic chemical short-range order in metallic alloys
• Application-specific machine-learned interatomic potentials: exploring the trade-off between DFT convergence, MLIP expressivity, and computational cost
• Twisted Helical shaped Graphene Nano-Ribbons: Role of Symmetries and Passivation
• Bilayer triple-Q state driven by interlayer higher-order exchange interactions
• Machine learning model for efficient nonthermal tuning of the charge density wave in monolayer NbSe₂
• Ab Initio Study of the Magnetic Behavior of Metal Hydrides: A Comparison with the Slater-Pauling Curve
• Fast and Fourier Features for Transfer Learning of Interatomic Potentials
• Origins and dissociation of pyramidal dislocations in magnesium and its alloys
• BO-graphane and BO-diamane
• Toward Greater Autonomy in Materials Discovery Agents: Unifying Planning, Physics, and Scientists
• Realization of Epitaxial Thin Films of the Topological Crystalline Insulator Sr₃SnO
• Machine Learning Study of Surface Reconstructions of the Cu₂O(111) Surface
• Deep Density: circumventing the Kohn-Sham equations via symmetry preserving neural networks
• Exfoliation of Two-Dimensional Nanosheets of Metal Diborides
• Peaks in the electronic density of states are not strong predictors of\n Superconductivity
• Ab initiocalculation of the lithium-tin voltage profile
• Coexistence of ferro- and antiferromagnetic order in Mn-doped Ni₂MnGa
• An Air-Stable and Atomically Thin Graphene/Gallium Superconducting Heterostructure
• ΔSCF in VASP for excited-state defect computations: tips and pitfalls
• Diversified essential properties in halogenated graphenes
• Kramers-Weyl fermions in the chiral charge density wave material (TaSe₄)₂I
• Metastable low energy states in TiS2, TiSe2, TiTe2 systems predicted with evolutionary algorithms
• Carbon-Rich Carbon Nitride Monolayers with Dirac Cones: Dumbbell C4N
• Moiré potential, lattice corrugation, and band gap spatial variation in a twist-free MoS2/MoTe2 heterobilayer
• Insights into Adsorption Behavior and Mechanism of Br– onto Nickel–Aluminum Layered Double Hydroxides Intercalated with Different Inorganic Anions
• Low-temperature transport in high-conductivity correlated metals: a density-functional plus dynamical mean-field study of cubic perovskites
• Revisiting the epitaxial Si₃N₄ crystalline cap on AlGaN/GaN via evolutionary structure search
• Spectroscopic and kinetic responses of Cu-SSZ-13 to SO2 exposure and implications for NOx selective catalytic reduction
• Mechanisms of aqueous bromate reduction activity enhancement with well-defined bimetallic palladium-based catalysts
• Strategies for realizing high-efficiency silicon heterojunction solar cells
• HOP-graphene: A high-capacity anode for Li/Na-ion batteries unveiled by first-principles calculations
• Coexistence of superconductivity and topological band in a van der Waals Sn1-xInxBi2Te4 crystal
• Dimensional Crossover Tuned by Pressure in Layered Magnetic NiPS3
• An Enormous Class of Double Half-Heusler Compounds with Low Thermal Conductivity
• Enhancing Intrinsic Stability of Hybrid Perovskite Solar Cell by Strong, yet Balanced, Electronic Coupling
• Graphene/g-C2N bilayer:gap opening, enhanced visible light response and electrical field tuning band structure
• Robust two-dimensional ice on graphene built from finite-length water molecular chains
• Theoretical Insights into the Mechanism of Selective Nitrate‐to‐Ammonia Electroreduction on Single‐Atom Catalysts
• Propylenidene: A Novel Metallic Carbon Monolayer with Unconventional Ring Topology
• Large Berry curvature effects induced by extended nodal structures: Rational design strategy and high-throughput materials predictions
• Engineering unsymmetrically coordinated Cu-S1N3 single atom sites with enhanced oxygen reduction activity
• Sodium-Decorated P-C3N: A Porous 2D Framework for High-Capacity and Reversible Hydrogen Storage
• Magnetic-field dependent VB- spin decoherence in hexagonal boron nitrides: A first-principles study
• Inactive (PbI 2 ) 2 RbCl stabilizes perovskite films for efficient solar cells
• ²²⁹Th Nuclear Spectroscopy in an Opaque Material: Laser-Based Conversion Electron Mössbauer Spectroscopy of ²²⁹ThO₂
• Theoretical Insights into Superior Nitrate Reduction to Ammonia Performance of Copper Catalysts
• Unfolding the kagome lattice to improve understanding of ARPES in CoSn
• A first-principles investigation of Topological Phase Transition in face-centred cubic LiMgBi
• A Graph Neural Network for the Era of Large Atomistic Models
• Machine Learning-Guided Discovery of Temperature-Induced Solid-Solid Phase Transitions in Inorganic Materials
• Electrical Control of Large Rashba Effect in Oxide Heterostructures
• Accelerated Discovery of Molten Salt Corrosion-resistant Alloy by High-throughput Experimental and Modeling Methods Coupled to Data Analytics
• Benchmarking Universal Machine Learning Interatomic Potentials for Real-Time Analysis of Inelastic Neutron Scattering Data
• NepTrain and NepTrainKit: Automated Active Learning and Visualization Toolkit for Neuroevolution Potentials
• Unconventional Orbital Magnetism in Graphene-based Fractional Chern Insulators
• Diverse fundamental properties in stage-n graphite alkali-intercalation compounds: anode materials of Li+-based batteries
• Tunable Itinerant Ferromagnetism in the Two-Dimensional FePd₂Te₂ Hosting 1D Spin Chains
• Mechanical properties of lateral transition metal dichalcogenide heterostructures
• Cubic BeB₂: A metastable p-type conductive material from first principles
• Nature of the Dirac gap modulation and surface magnetic interaction in axion antiferromagnetic topological insulator MnBi₂Te₄
• ElasTool: An automated toolkit for elastic constants calculation
• Intrinsic Valley Polarization and Anomalous Valley Hall Effect in Single-Layer 2H-FeCl2
• Foundations of the ionization potential condition for localized electron removal in density functional theory
• TPHE-Graphene: A First-Principles Study of a New 2D Carbon Allotrope for Hydrogen Storage
• Stability Trend of Tilted Perovskites
• Influence of surface structure and strain on indium segregation in InGaAs: a first-principles investigation
• Magnetic Circular Dichroism at the Oxygen K edge in Microcrystals of Spinels Grown on Ru(0001)
• First principles computations of the Stark shift of a defect-bound exciton: the case of the T center in silicon
• Large bandgap quantum anomalous hall insulator in a designer ferromagnet-topological insulator-ferromagnet heterostructure
• Hydrogen defects as probes of band alignment in metal-organic frameworks
• A DFT+U study of the segregation of Pt to the CeO_2-x Σ3[110]/(111) grain boundary
• Photostriction-tunable Polarization and Structural Dynamics in Interlayer Sliding Ferroelectrics
• Efficient conversion of low-concentration nitrate sources into ammonia on a Ru-dispersed Cu nanowire electrocatalyst
• Selective electrocatalytic synthesis of urea with nitrate and carbon dioxide
• First-principles design of a single-atom–alloy propane dehydrogenation catalyst
• Fullerene antiferromagnetic reconstructed spinterface subsurface layer dominates multi-orbitals spin-splitting and large magnetic moment in C60
• Fully Generalized Spin Models with Strain Effects of Kitaev Spin Liquid Candidate Materials
• Constraints on magnetism and correlations in RuO₂ from lattice dynamics and Mössbauer spectroscopy
• Temperature Dependence of Self-diffusion in Cr2O3 from First Principles
• Diverse edge states of nanoribbons and excitonic insulator states of the monolayer Ta2Ni3Te5
• Stacking enabled strong coupling of atomic motion to interlayer excitons in van der Waals heterojunction photodiodes
• A search model for topological insulators with high-throughput robustness descriptors
• Ideal Pure Shear Strength of Aluminum and Copper
• Superionic hydrogen in Earth's deep interior
• AFLUX: The LUX materials search API for the AFLOW data repositories
• Dynamically switching the surface electronic and electrostatic properties of indium tin oxide electrodes with photochromic monolayers
• Edge Dislocations Can Control Yield Strength in Refractory Body-Centered-Cubic High Entropy Alloys
• Enhanced Stability and Linearly Polarized Emission from CsPbI₃ Perovskite Nanoplatelets through A-site Cation Engineering
• Symmetry tuning topological states of an axion insulator with noncollinear magnetic order
• Enhanced thermopower in two-dimensional ruthenium dichalcogenides RuX₂ (X = S, Se): a first-principles study
• Raman Optical Activity Induced by Ferroaxial Order in \textrmNiTiO₃
• Sr₂NbO₄: A 4d analogue of the layered perovskite Sr₂VO₄
• Size-dependent surface energies of Au nanoparticles
• Computer Simulation of Properties and Structure of Crystalline 1,6-closo-Carborane (С2B4)n
• Current-induced spin and orbital polarization in the ferroelectric Rashba semiconductor GeTe
• Strain engineering of oxide thin films for photocatalytic applications
• Ferroelastic Altermagnetism
• Charge Carrier Mobilities in gamma-Graphynes: A computational approach
• A computational high-throughput search for new ternary superalloys
• Nonlinear Transport Signatures of Hidden Symmetry Breaking in a Weyl Altermagnet
• Structural Origins of the Excellent Glass Forming Ability ofPd40Ni40P20
• Condensed Astatine: Monatomic and Metallic
• Computational discovery of a tetragonal MBene phase: diamond-shaped boron lattices, viable MAB precursors, and selective CO 2 reduction
• Symmetry-broken ground state and phonon mediated superconductivity in Kagome CsV₃Sb₅
• In-depth Investigation of Conduction Mechanism on Defect-induced Proton-conducting Electrolytes BaHfO₃
• Identifying candidate hosts for quantum defects via data mining
• Interlayer Coupling Effect in van der Waals Heterostructures of Transition Metal Dichalcogenides
• Breaking adsorption-energy scaling limitations of electrocatalytic nitrate reduction on intermetallic CuPd nanocubes by machine-learned insights
• Crystallographic control of hydrogen ingress in bcc-Iron: Insights from ab initio simulations
• Review of point defect structures in hexagonal close packed metals and across the Periodic Table
• A Thermochemical Database from High-throughput First-Principles Calculations and Its Application to Analyzing Phase Evolution in AM-fabricated IN718
• Sensing single molecule magnets with nitrogen vacancy centers
• High-Entropy Solid Electrolytes Discovery: A Dual-Stage Machine Learning Framework Bridging Atomic Configurations and Ionic Transport Properties
• Simultaneous Observation of Carrier-Specific Redistribution and Coherent Lattice Dynamics in 2H-MoTe₂ with Femtosecond Core-Level Spectroscopy
• Inverse ZrO2/Cu as a highly efficient methanol synthesis catalyst from CO2 hydrogenation
• Fermi surface nesting and the origin of charge density waves in metals
• Explaining the extra crystal field mode in ACeX2
• Dilute Paramagnetism and Non-Trivial Topology in Quasicrystal Approximant Fe₄Al₁₃
• Giant magnetoelectric coupling in multiferroic PbTi_1-xV_xO₃ from density functional calculations
• Efficient local atomic cluster expansion for BaTiO₃ close to equilibrium
• Polarization Vortices in a Ferromagnetic Metal via Twistronics
• Charge Tunable Optical Nonlinearity of Moiré Exciton-Polaritons
• The atomic simulation environment—a Python library for working with atoms
• Project For Advancement of Software Usability in Materials Science
• A Gd@C82-based single molecular electret device with switchable electrical polarization
• Thermodynamic Stability of Boron: The Role of Defects and Zero Point Motion
• Pressure-induced superconductivity and topological quantum phase transitions in a quasi-one-dimensional topological insulator: Bi4I4
• Strain Modulated Catalytic Activity of Pt2XSe3 (X = Hg, Zn) for Hydrogen Evolution Reaction
• Gate-tunable Intrinsic Anomalous Hall Effect in Epitaxial MnBi2Te4 Films
• Insight into the mechanical, electronic, kinetic, thermodynamic, and hydrogen storage properties of XFeH3 (X=Ca, Sr, Ba) perovskites for hydrogen storage applications: First-principle calculations
• Polaron-mediated metal-insulator transition and proton conduction in hydrogenated nickelate perovskites
• Quantum melting of generalized electron crystal in twisted bilayer MoSe2
• Improved charge extraction in inverted perovskite solar cells with dual-site-binding ligands
• First-principles study of metal-biphenylene interfaces: structural, electronic, and catalytic properties
• Accurate crystal field Hamiltonians of single-ion magnets at mean-field cost
• Predicting Bulk Metallic Glass Forming Ability with the Thermodynamic Density of Competing Crystalline States
• Splitting of the topologically-protected Dirac cone without breaking time reversal symmetry
• Pairing mechanism and superconductivity in pressurized La₅Ni₃O₁₁
• Scaling deep learning for materials discovery
• A stable three-dimensional topological Dirac semimetal Cd3As2
• Chemical design of monolayer altermagnets
• First-principles computation of boron-nitride-based ultrathin UV-C light emitting diodes
• Emergence of Type-I and Type-II Dirac line nodes in penta-octa-graphene
• Pressure-Driven Evolution of Electronic and Magnetic Correlations in Bilayer Nickelate La3Ni2O7
• Efficient tandem electroreduction of nitrate into ammonia through coupling Cu single atoms with adjacent Co3O4
• Emergence of Double-Dome Superconductivity in the Pressurized Dirac Semimetal BaMg2Bi2
• Fermionic analogue of black hole radiation with a super high Hawking temperature
• Bonding relay for room-temperature oxide plasticity like metals
• Bulk Ising superconductivity in an intercalated TaSe2 bilayer structure
• EBSD and Subtle Crystallographic Differences - A Study of Resolving Interlayer Spacings in Nb-Ni and Nb-Co mu-phases
• Topological electron and phonon flat bands in novel kagome superconductor XPd5 (X=Ca, Sr, Ba)
• Nanoconfined superionic water is a molecular superionic
• Substrate Effect on Electronic Band Structure and Topological Property in Monolayer V2O3 Magnetic Topological Insulator
• Interfacial adsorption-diffusion behavior and titanium-induced catalytic mechanism in Cu-Sn-Ti brazed diamond: First-principles and experimental study
• Twist-induced magnetic topological phase transition in stacked altermagnetic CrO
• Atomic-level tuning of Co–N–C catalyst for high-performance electrochemical H2O2 production
• Insight into the Role of Oxygen in Phase-Change Material GeTe
• Supervised deep learning prediction of the formation enthalpy of the full set of configurations in complex phases: the σ-phase as an example
• The determining role of T species in the catalytic potential of MXenes: Water adsorption and dissociation on Mo2CT
• Robust Weyl Semimetal and Pressure-induced Superconductivity in Quasi-One-Dimensional (NbSe4)2I
• Unifying Strain-driven and Pressure-driven Superconductivity in La₃Ni₂O₇: Suppressed charge/spin density waves and enhanced interlayer coupling
• A Deep Learning Potential for Accurate Shock Response Simulations in Tin
• Unconventional band splitting of CeSb in the devil's staircase transition
• Superconductivity and phase diagram in Sr-doped La_3-xSr_xNi₂O₇ thin films
• First-principles based modeling of hydrogen permeation through Pd-Cu alloys
• Early Stages of Self-Healing at Tungsten Grain Boundaries from Ab Initio Machine Learning Simulations
• Acoustic phonon-restricted four-phonon interactions: Impact on thermal and thermoelectric transport in monolayer h-NbN
• Intrinsic layer polarization and multi-flatband transport in non-centrosymmetric mixed-stacked multilayer graphene
• Collinear-spin machine learned interatomic potential for Fe7Cr2Ni alloy
• Self‐Poled Bismuth Ferrite Thin Film Micromachined for Piezoelectric Ultrasound Transducers
• Iridium single-atom catalyst on nitrogen-doped carbon for formic acid oxidation synthesized using a general host–guest strategy
• INQ, a modern GPU-accelerated computational framework for\n (time-dependent) density functional theory
• First principles studies of the surface and opto-electronic properties of ultra-thin t-Se
• Hydrogen trapping in sub-stoichiometric niobium and vanadium carbide precipitates in high-strength steels
• Properties of α-Brass Nanoparticles II: Structure and Composition
• Spin-chirality-driven nonrelativistic Edelstein effects in two-dimensional antiferromagnets
• All-Electric Topological Phase Transitions in Proximity-Coupled Bilayer MnBi2Te4 Heterostructures
• Space Group Equivariant Crystal Diffusion
• Strontium migration assisted by oxygen vacancies in SrTiO3from classical and quantum mechanical simulations
• Coordination tailoring of Cu single sites on C3N4 realizes selective CO2 hydrogenation at low temperature
• Neural network enabled molecular dynamics study of HfO 2 phase transitions
• Carbon dioxide capture from open air using covalent organic frameworks
• Electronic Correlations in Multiferroic Van der Waals CuCrP2S6: Insights from X-ray Spectroscopy and DFT
• Synthesis of goldene comprising single-atom layer gold
• Novel high symmetry super-hard C48 and C32 allotropes with ana and ukc original topologies: Crystal chemistry and DFT investigations
• Theory of Weyl orbital semimetals and predictions of several materials classes
• Complex electronic topography and magnetotransport in an in-plane ferromagnetic kagome metal
• Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride molten salts
• Computational screening and experimental validation of promising Wadsley-Roth Niobates
• ZENN: A Thermodynamics-Inspired Computational Framework for Heterogeneous Data-Driven Modeling
• Relationship between surface dipole, work function and charge transfer: Some exceptions to an established rule
• Self-diffusion along step bottoms on Pt(111)
• Emergent exchange-driven giant magnetoelastic coupling in a correlated itinerant ferromagnet
• Room-Temperature High-Purity Single Photon Emission from Carbon-Doped Boron Nitride Thin Films
• Vibrational spectroscopy identifies the bond asymmetry of hexagonal diamond
• Polarization switching in sliding ferroelectrics: the roles of fluctuation and domain wall
• Adsorption of the hydrophobic organic pollutant hexachlorobenzene to phyllosilicate minerals
• Homogeneous Catalysis in Plastic Waste Upcycling: A DFT Study on the Role of Imperfections in Polymer Chains
• Layer‐By‐Layer Assembly of Asymmetric Linkers into Non‐Centrosymmetric Metal Organic Frameworks: A Thorough Theoretical Treatment
• Between Elemental Match and Mismatch: From K12Ge3.5Sb6 to Salts of (Ge2Sb2)2−, (Ge4Sb12)4−, and (Ge4Sb14)4−
• Cluster‐Glass for Low‐Cost White‐Light Emission
• Bridging Theory and Experiment in Materials Discovery: Machine-Learning-Assisted Prediction of Synthesizable Structures
• Origin of local magnetic exchange interaction in infiite-layer nickelates
• Towards Atomic-Scale Control over Structural Modulations in Quasi-1D Chalcogenides for Colossal Optical Anisotropy
• Tuning the magnetic properties of the spin-split antiferromagnet MnTe through pressure
• Nitrogen magneto-ionics
• Dominant orbital magnetization in the prototypical altermagnet MnTe
• Temperature-driven sodium-ion dynamical-to-static crossover in the zigzag ordered phase of Na 0.5 CoO 2
• DFT Investigation of Magnetocrystalline Anisotropy in Fe, Co, Pd0.97Co0.03 and Pd0.97Fe0.03 systems: From Bulk to Thin-Films
• Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning
• Sliding and superlubric moiré twisting ferroelectric transition in HfO2
• An improved d-band model of the catalytic activity of magnetic transition metal surfaces
• SEVERE URINARY COMPLICATION OCCURRING DURING TREATMENT OF EPITHELIOMA OF THE CERVIX UTERI.
• Strain-Induced Charge Density Waves with Emergent Topological States in Monolayer NbSe2
• Lanthanide L-Edge Spectroscopy of High-Entropy Oxides: Insights into Valence and Phase Stability
• Electronic structure of monolayer-CrTe₂: an antiferromagnetic 2D van der Waals material
• Adatom Doping-Enriched Geometric and Electronic Properties of Pristine Graphene: a Method to Modify the Band Gap
• Designing of Magnetic MAB Phases for Energy Applications
• Topological surface states induced by the magnetic proximity effect
• Quantum spin excitations in a dual-core magnetic molecule
• Correlated electronic structure of the alternating monolayer-bilayer nickelate La₅Ni₃O₁₁
• Molecular dynamics study on the microstructure of CH3COOLi solutions with different concentrations
• An in- and ex-situ TEM study into the oxidisation of titanium (IV) sulphide
• Conductive nitrides: Growth principles, optical and electronic properties, and their perspectives in photonics and plasmonics
• Pyrite Bismuth Telluride Heterojunction for Hybrid Electromagnetic to Thermoelectric Energy Harvesting
• Chemical vapor deposition of layered two-dimensional MoSi 2 N 4 materials
• Strong Crystalline Thermal Insulation Induced by Extended Antibonding States
• A Mechanism-Guided Inverse Engineering Framework to Unlock Design Principles of H-Bonded Organic Frameworks for Gas Separation
• Spontaneous Valley Splitting and Valley Pseudospin Field Effect Transistor of Monolayer VAgP2Se6
• A Piezoelectric Molecular Cocrystal with Unconventional π-Stacking
• Hexagonal ice density dependence on inter atomic distance changes due to nuclear quantum effects
• Enhanced Emission from Boron-Vacancy Center in Rhombohedral Boron Nitride
• Staggered Dzyaloshinskii-Moriya interaction inducing weak ferromagnetism in centrosymmetric altermagnets and weak ferrimagnetism in noncentrosymmetric altermagnets
• Polymorphic spin ordering in a single-crystalline cobalt-doped Fe3GaTe2
• Type-III Weyl Semi-Half-Metal in an Ultralight Monolayer Li₂N
• Stabilization of zigzag order in NiPS₃ via positive biquadratic interaction
• Polaron-driven switching of octupolar order in doped 5d² double perovskite
• Physical Pictures for Quasisymmetry in Crystals
• Structural, Electronic, and Mechanical Properties of α(U) and α(U-Zr) Alloy Fuels
• Enhanced catalytic performance of atomically dispersed Pd on Pr-doped CeO2 nanorod in CO oxidation
• Landau theory description of autferroicity
• Nonacene Generated by On-Surface Dehydrogenation
• First-principles identification of optically efficient erbium centers in GaAs
• Microstructural design of hard coatings
• Structure and Mechanical Properties of Metallic Uranium Fuel with Lanthanum/Cerium Fission Products
• Two-dimensional Penta-Pt2N4: an ideal material for nanoelectronics
• Direct Evidence of Metal-Ligand Redox in Li-ion Battery Positive Electrodes
• Optical properties of a diamond NV color center from capped embedded multiconfigurational correlated wavefunction theory
• Hydrogen spillover in the context of hydrogen storage using solid-state materials
• Analysis of electron-positron momentum spectra of metallic alloys as supported by first-principles calculations
• Vacancy clustering and diffusion in silicon: Kinetic lattice Monte Carlo simulations
• Applicability of the strongly constrained and appropriately normed density functional to transition metal magnetism
• Operando Phonon Studies of the Protonation Mechanism in Highly Active Hydrogen Evolution Reaction Pentlandite Catalysts
• Mechanistic Insights into the Electrochemical Reduction of CO2 to CO on Nanostructured Ag Surfaces
• Signature of nearly icosahedral structures in liquid and supercooled liquid copper
• Emergent heavy-fermion physics in a new family of topological insulators RAsS (R = Y, La, and Sm)
• Energetics of positron states trapped at vacancies in solids
• Energies of ions in water and nanopores within density functional theory
• SEAMM: A Simulation Environment for Atomistic and Molecular Modeling
• Broken parity and a chiral ground state in the frustrated magnetCdCr2O4
• Confinement Heteroepitaxy: Realizing Atomically Thin, Half-van der Waals Materials
• Origin of the Structural and Magnetic Anomalies of the Layered CompoundSrFeO2: A Density Functional Investigation
• A simple theory of the Invar effect in iron-nickel alloys
• B12C2N Interstitial Boron subcarbonitride with peculiar magnetic properties: First principles investigations
• Sodium Iron(II) Pyrosilicate Na2Fe2Si2O7: A Potential Cathode Material in the Na2O-FeO-SiO2 System
• Unprecedented direct spatiotemporal imaging of a reversible interface propagation in a switchable cooperative Fe( iii ) spin crossover material
• Revealing the Substrate Origin of the Linear Dispersion of Silicene/Ag(111)
• ChargeFlow: Flow-Matching Refinement of Charge-Conditioned Electron Densities
• An optically stimulated superconducting-like phase in K3C60 far above equilibrium Tc
• Nonlinear lattice dynamics as a basis for enhanced superconductivity in YBa2Cu3O6.5
• Interplay between Charge Order, Ferroelectricity, and Ferroelasticity: Tungsten Bronze Structures as a Playground for Multiferroicity
• The metallization and superconductivity of dense hydrogen sulfide
• Melem (2,5,8-Triamino-tri-s-triazine), an Important Intermediate during Condensation of Melamine Rings to Graphitic Carbon Nitride: Synthesis, Structure Determination by X-ray Powder Diffractometry, Solid-State NMR, and Theoretical Studies
• Prediction of different crystal structure phases in metal borides: A lithium monoboride analog toMgB2
• Ab initio study of element segregation and oxygen adsorption on PtPd and CoCr binary alloy surfaces
• First-principles study of ground- and excited-state properties ofMgO,ZnO, andCdOpolymorphs
• Vibrational assignments and line shapes in inelastic tunneling spectroscopy: H onCu(100)
• Coexistence of ferroelectric triclinic phases in highly strained BiFeO<mml:mrow/>3films
• Chemical bonding in carbide MXene nanosheets
• Electronic-structure–induced reconstruction and magnetic ordering at the LaAlO 3 |SrTiO 3 interface
• Hydrogen Dissociation and Diffusion on Transition Metal(=Ti,Zr,V,Fe,Ru,Co,Rh,Ni,Pd,Cu,Ag)-doped Mg(0001) Surfaces
• First-principles calculation of the thermodynamics ofInxGa1−xNalloys: Effect of lattice vibrations
• Unique chemical reactivity of a graphene nanoribbon’s zigzag edge
• New Nanoporous Graphyne Monolayer as Nodal Line Semimetal: Double Dirac Points with an Ultrahigh Fermi Velocity
• Electronic and magnetic properties of V-doped anataseTiO2from first principles
• Shining a light on amorphous U2O7: A computational approach to understanding amorphous uranium materials
• First-principles study of the giant magnetic anisotropy energy in bulk Na4IrO4
• Temperature effect on lattice and electronic structures of WTe2 from first-principles study
• Anomalous Thermal Expansion inα-Titanium
• Modeling Electrostatic and Quantum Detection of Molecules
• Proximity of antiferromagnetism and superconductivity inLaFeAsO1−xFx: Effective Hamiltonian fromab initiostudies
• The properties of iron under core conditions from first principles calculations
• First principles determination of dislocations properties of MgSiO3 perovskite at 30GPa based on the Peierls–Nabarro model
• Impurity clustering and impurity-induced bands in PbTe-, SnTe-, and GeTe-based bulk thermoelectrics
• Density-functional theory study of the electronic structure of thinSi∕SiO2quantum nanodots and nanowires
• Point Defect Concentrations in Metastable Fe-C Alloys
• Theoretical investigation of hydrogen storage in metal-intercalated graphitic materials
• Formation of clean dimers during gas-source growth of Si(001)
• Effect of the surface polarization in polar perovskites studied from first principles
• Interplay between Electronic Structure, Chemical Bonding, and Lattice Symmetry in Bismuth Vanadate
• Ferromagnetism above room temperature in bulk and transparent thin films of Mn-doped ZnO
• BatteryMat: a hierarchical machine-learning and DFT framework for average-voltage screening of lithium-ion cathode materials
• Two-dimensional vertically polarized Hg3AsSe4I monolayer for efficient photocatalytic water-splitting: promoting carrier separation by intrinsic electric field and Rashba effect
• Itinerant ferromagnetism in the layered crystalsLaCoOX<mml:mspace width="0.3em"/>(X=P,As)
• Electrochemical Oxidative Fluorination of an Oxide Perovskite
• Empirical tight-binding model for titanium phase transformations
• Systematic pathway generation and sorting in martensitic transformations: Titaniumαtoω
• Functionalizing graphene by embedded boron clusters
• First-Principles Quantum-Spectral framework for Elementary Vortex Pinning in superconductors
• Reaching the thermodynamic limit of periodic CCSD cohesive energies and band gaps
• Spin dependence of interfacial reflection phase-shift at the Cu-Co interface
• Formation of Pt islets on facets of Ru nanoparticles: First-principles study
• Band offset determination of the GaAs/GaAsN interface using the density functional theory method
• Atomic oxygen adsorption and incipient oxidation of the Pb(111) surface: A density-functional theory study
• Magnetic coupling inCoCr2O4andMnCr2O4: AnLSDA+Ustudy
• Ab initiosupercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors
• Low-temperature orientation dependence of step stiffness on 111 surfaces
• Electronic structure of crystalline binary and ternaryCd−Te−Ocompounds
• Computational study of electron states in Au chains on NiAl(110)
• First-principles study of the interaction and charge transfer between graphene and metals
• Octahedral tilting-induced ferroelectricity inASnO<mml:mrow/>3/A′SnO<mml:mrow/>3superlattices (A,A′=Ca, Sr, and Ba)
• Density functional study of excess Fe inFe1+xTe: Magnetism and doping
• Electronic structure and magnetic properties in T2AlB2 (T=Fe, Mn, Cr, Co, and Ni) and their alloys
• Mechanism of phase transitions and electronic density of states inLaFeAsO1−xFxandSmFeAsO1−xFxfromab initiodensity functional calculations
• Nanostructuring unlocks high performance of platinum single-atom catalysts for stable vinyl chloride production
• Density functional theory study of skyrmion pinning by atomic defects in MnSi
• Structure of AlSb(001) and GaSb(001) surfaces under extreme Sb-rich conditions
• Intrinsic i-wave altermagnetism in 2D graphene superlattices
• Magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO: First-principles calculations
• The optical phonon spectrum of SmFeAsO
• Analogical discovery of disordered perovskite oxides by crystal structure information hidden in unsupervised material fingerprints
• Superconducting ternary compounds Li- X -B ( X = Mo , W) within the mild pressure range: First-principles predictions
• Pressure-induced concurrent amorphization and superconductivity in topological material NbNiTe5
• Cobalt Binary Compounds for Advanced Interconnect Materials
• Aluminum formate, Al(HCOO) 3 : An earth-abundant, scalable, and highly selective material for CO 2 capture
• Spin-Orbit Coupling and Ion Displacements in MultiferroicTbMnO3
• Borophene synthesis beyond the single-atomic-layer limit
• Hydrogen-bearing iron peroxide and the origin of ultralow-velocity zones
• QM/MM methods for crystalline defects. Part 1: Locality of the tight binding model
• Emergent Anomalous Hall Effect from Surface States in the Altermagnet MnTe Thin Films
• Ab initiodescription of heterostructural alloys: Thermodynamic and structural properties ofMgxZn1−xOandCdxZn1−xO
• Phonon spectrum and soft-mode behavior ofMgCNi3
• Structurally driven metamagnetism in MnP and relatedPnmacompounds
• Electronic properties of bulk and thin filmSrRuO3: Search for the metal-insulator transition
• Size dependence of lattice constants of semiconductor nanocrystals
• Structure, electronic properties, and magnetic transition in manganese clusters
• Ductility Design Rules for Tungsten based Refractory High Entropy Alloys from Sparse Experimental Datasets
• Effect of Oxygen on Hydrogen Diffusivity in hcp-Zirconium
• Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys
• Band-gap unification of partially Si-substituted single-wall carbon nanotubes
• Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells
• Strain induced magnetic phase transition and anomalous transport phenomena in RuO₂ and MnF₂
• Convergence acceleration and stabilization of dynamical mean-field theory calculations
• Theoretical analysis of highly spin-polarized transport in the iron nitrideFe4N
• InvDesMobility: a reliability-gated first-principles feedback framework for closed-loop materials discovery
• Cepstral Analysis to accelerate Green-Kubo thermal conductivity calculations of Metal-Organic Frameworks
• β -tungsten: a promising metal for spintronics
• Spin-Polarized Electronic Structure and Chemical Bonding Data for 2,500+ Halide Double Perovskites
• Concentration-Diversified Magnetic and Electronic Properties of Halogen-Adsorbed Silicene
• Effects of Al addition on the native defects in hafnia
• Comparison of chain versus sheet crystal structures for the cyanidesMCN(M=CuAu)and dicarbidesMC2(M=BeBa,ZnHg)
• Hydride formation and phase separation in palladium nanoparticles from a transferable atomic cluster expansion potential
• To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals
• First-principles modelling of magnesium titanium hydrides
• Origin ofa1gandeg′orderings inNaxCoO2
• The role of nitrogen-related defects in high-k dielectric oxides: Density-functional studies
• Crystallographic phase transition and high-Tcsuperconductivity in LaFeAsO:F
• Effective Hamiltonian for FeAs-based superconductors
• Structural transformations of double-walled carbon nanotube bundle under hydrostatic pressure
• Thermodynamic stability of neutral Xe defects in diamond
• Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials
• Atomic-scale imaging of few-layer black phosphorus and its reconstructed edge
• Zircon to monazite phase transition in CeVO4: X-ray diffraction and Raman-scattering measurements
• Structure, bonding, and magnetism of cobalt clusters from first-principles calculations
• Ab initio prediction of half-metallic properties for the ferromagnetic Heusler alloys Co2MSi (M=Ti,V,Cr)
• Free energy of liquid water on the basis of quasichemical theory andab initiomolecular dynamics
• Intrinsic and Rashba spin-orbit interactions in graphene sheets
• Large Isosymmetric Reorientation of Oxygen Octahedra Rotation Axes in Epitaxially Strained Perovskites
• Lattice dielectric response ofCdCu3Ti4O12andCaCu3Ti4O12from first principles
• Free-energy perturbation in the exchange-correlation space accelerated by machine learning: Application to silica polymorphs
• Design of a Mott Multiferroic from a Nonmagnetic Polar Metal
• On the Nature of Self-Consistency in Density Functional Theory
• Density-functional studies of tungsten trioxide, tungsten bronzes, and related systems
• Accurate Modeling of Interfacial Thermal Transport in van der Waals Heterostructures via Hybrid Machine Learning and Registry-Dependent Potentials
• Two-Dimensional Ir Cluster Lattice on a Graphene Moiré on Ir(111)
• First-principles calculation of the effect of strain on the diffusion of Ge adatoms on Si and Ge(001) surfaces
• Half-metallic L21 structures with (001) planar insertions
• Pressure induced complexity in a lithium monolayer:Ab initiocalculations
• Adsorption and diffusion of Pt and Au on the stoichiometric and reducedTiO2rutile (110) surfaces
• The response of mechanical and electronic properties of graphane to the elastic strain
• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• The energetic and structural properties of bcc NiCu, FeCu alloys: A first-principles study
• Heteroepitaxial growth and optoelectronic properties of layered iron oxyarsenide, LaFeAsO
• Characterization of the nitrogen split interstitial defect in wurtzite aluminum nitride using density functional theory
• Fitting of interatomic potentials without forces: A parallel particle swarm optimization algorithm
• Electronic Ground State of Higher Acenes
• Spin States of Zigzag-Edged Möbius Graphene Nanoribbons from First Principles
• Suppression of phonon‐mediated hot carrier relaxation in type‐II InAs/AlAsxSb1 − x quantum wells: a practical route to hot carrier solar cells
• Elucidating the Bimodal Acid−Base Behavior of the Water−Silica Interface from First Principles
• First-principles investigation of phonon softenings and lattice instabilities in the shape-memory systemNi2MnGa
• Metallic atomic wires on patterned dihydrogenated Si(001)
• Nonlinear macroscopic polarization in III-V nitride alloys
• Quantum transport properties of ultrathin silver nanowires
• Can polarity-inverted membranes self-assemble on Titan?
• Origin of the efficient light emission from inversion domain boundaries in GaN
• Self-Compensation in Manganese-Doped Ferromagnetic Semiconductors
• Density functional study of the overdoped iron chalcogenideTlFe2Se2withThCr2Si2structure
• Electronic structure, structural and optical properties of thermally evaporated CdTe thin films
• Actinium hydrides AcH₁₀, AcH₁₂, AcH₁₆ as high-temperature conventional superconductors
• Conservation of dielectric constant upon amorphization in perovskite oxides
• From Wade–Mingos to Zintl–Klemm at 100 GPa: Binary Compounds of Boron and Lithium
• Structural instability and the Mott-Peierls transition in a half-metallic hollandite :K2Cr8O16
• High intrinsic ZT in InP 3 monolayer at room temperature
• Hourglass Dirac chain metal in rhenium dioxide
• Transforming a surface state of a topological insulator by a Bi capping layer
• Molecular and all-solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)6] (M=V, Ni) complexes
• Energetics of Li atom displacements inK1−xLixTaO3:First-principles calculations
• Commensurate-incommensurate phase transition in bilayer graphene
• Model for the Formation Energies of Alanates and Boranates
• Raman Signature and Phonon Dispersion of Atomically Thin Boron Nitride
• Mechanical properties of atomically thin boron nitride and the role of interlayer interactions
• Chain metallicity and competition between paramagnetism and antiferromagnetism in underdopedYBa2Cu3O6+x: A first principles description
• Edge effects on quantum thermal transport in graphene nanoribbons: Tight-binding calculations
• Polytype-Dependent Upconversion Photoluminescence in 3R-MoS2
• Superhard Semiconducting Optically Transparent High Pressure Phase of Boron
• Symmetry-broken crystal structure of elemental boron at low temperature
• Theoretical realization of Mo2P; a novel stable 2D material with superionic conductivity and attractive optical properties
• Cs diffusion in SiC high-energy grain boundaries
• Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory
• Magnetically induced ferroelectricity in orthorhombic manganites: Microscopic origin and chemical trends
• First-Principles Theory of Competing Order Types, Phase Separation, and Phonon Spectra in ThermoelectricAgPbmSbTem+2Alloys
• Temperature of the inner-core boundary of the Earth: Melting of iron at high pressure from first-principles coexistence simulations
• Interplay between magnetic, electronic, and vibrational effects in monolayer Mn3O4 grown on Pd(100)
• Stone-Wales-type transformations in carbon nanostructures driven by electron irradiation
• Electronic and magnetic properties of graphane nanoribbons
• Giant exciton binding energy in bulk CrCl3
• Prediction of the bias voltage dependent magnetic contrast in spin-polarized scanning tunneling microscopy
• High-pressure structural phase transitions inCuWO4
• EuAuSb: An odd-parity helical variation on altermagnetism
• Exploring the charge localization and band gap opening of borophene: a first-principles study
• Spontaneous magnetization of aluminum nanowires deposited on the NaCl(100) surface
• Cross-sectional scanning tunneling microscopy of Mn-doped GaAs: Theory and experiment
• Selecting the suitable dopants: electronic structures of transition metal and rare earth doped thermoelectric sodium cobaltate
• Thermopower of the electron-doped manganese pnictide LaMnAsO
• Tuning the band structure and superconductivity in single-layer FeSe by interface engineering
• First-principles study of a single-molecule magnetMn12monolayer on the Au(111) surface
• Strongly Gapped Topological Surface States on Protected Surfaces of Antiferromagnetic MnBi₄Te₇ and MnBi₆Te₁₀
• Electronic structure of the transition-metal dicyanamidesM[N(CN)2]2(M=Mn,Fe,Co,Ni,Cu)
• Induced Ge spin polarization at theFe∕Geinterface
• Toward one-band superconductivity inMgB2
• Origin of the Ising ferrimagnetism and spin-charge coupling inLuFe2O4
• Potfit: effective potentials fromab initiodata
• Tuning the electronic structure of graphene nanoribbons through chemical edge modification: A theoretical study
• Structural behavior of uranium dioxide under pressure byLSDA+Ucalculations
• First-principles studies for structural transitions in ordered phase of cubic approximant Cd6Ca
• Orbital polarization in strainedLaNiO3: Structural distortions and correlation effects
• A reactive force field for lithium–aluminum silicates with applications to eucryptite phases
• Twist-induced altermagnetism in a metallic van der Waals antiferromagnet
• Broadband dielectric spectroscopy of Ruddlesden–Popper Srn+1TinO3n+1 (n=1,2,3) thin films
• Magnetic Nanostructures by Adaptive Twinning in Strained Epitaxial Films
• Role of Polytetrahedral Structures in the Elongation and Rupture of Gold Nanowires
• Enabling Direct H2O2 Production in Acidic Media through Rational Design of Transition Metal Single Atom Catalyst
• Oxidation of an Organic Adlayer: A Bird’s Eye View
• Dynamics of phononic dissipation at the atomic scale: Dependence on internal degrees of freedom
• Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory
• Mechanism of Boron Diffusion in Silicon: AnAb Initioand Kinetic Monte Carlo Study
• Control of defect binding and magnetic interaction energies in dilute magnetic semiconductors by charge state manipulation
• The role of surface defects in large organic molecule adsorption: substrate configuration effects
• Exploring atomic defects in molybdenum disulphide monolayers
• Achieving large uniform tensile elasticity in microfabricated diamond
• Metallization of diamond
• Graphyne: Hexagonal network of carbon with versatile Dirac cones
• Electronic Correlations Decimate the Ferroelectric Polarization of MultiferroicHoMn2O5
• Phonon-assisted optical absorption in BaSnO<mml:mrow/>3 from first principles
• First-principles investigation of electron-induced cross-linking of aromatic self-assembled monolayers on Au(111)
• Spin-orbit entangled j=12 moments in Ba2CeIrO6: A frustrated fcc quantum magnet
• Probing a divergent van Hove singularity of graphene with a Ca2N support: A layered electride as a solid-state dopant
• Structural, elastic, thermal, and electronic responses of small-molecule-loaded metal–organic framework materials
• Voltage-induced ferromagnetism in a diamagnet
• Theoretical study on copper's energetics and magnetism in TiO2 polymorphs
• Anomalous temperature-induced volume contraction in GeTe
• Quantum Anomalous Hall Effect in Magnetic Insulator Heterostructure
• Anomalous breakdown of Bloch's rule in the Mott-Hubbard insulatorMnTe2
• Hydrogen multicentre bonds
• Oxygen and nitrogen diffusion in α-hafnium from first principles
• Atomic structure and electronic properties of MgO grain boundaries in tunnelling magnetoresistive devices
• Spatial statistics for screening molecular structures
• New Phases of Water Ice Predicted at Megabar Pressures
• Vibrational spectroscopy at atomic resolution with electron impact scattering
• Symmetry-Selective Topological Magnon Engineering by Phonon Angular Momentum
• Temperature Measurement by a Nanoscale Electron Probe Using Energy Gain and Loss Spectroscopy
• Los dibujos animados ¿educan o deforman?
• Orbital-Engineered Altermagnetism in Two-Dimensional Square Lattices
• NEP89: Universal neuroevolution potential for inorganic and organic materials across 89 elements
• Polarity compensation in ultra-thin films of complex oxides: The case of a perovskite nickelate
• Harnessing AtomisticSkills for Agentic Atomistic Research
• Mapping the electrostatic force field of single molecules from high-resolution scanning probe images
• n and p type character of single molecule diodes
• Chemical structure imaging of a single molecule by atomic force microscopy at room temperature
• Sequestration of Noble Gases in Giant Planet Interiors
• Two-dimensional carbon semiconductor: Density functional theory calculations
• Organic materials database: An open-access online database for data mining
• Square-lattice magnetism of diaboleite Pb<mml:mrow/>2Cu(OH)<mml:mrow/>4Cl<mml:mrow/>2
• From the gas phase to the solid state: The chemical bonding in the superheavy element flerovium
• Giant Rashba Splitting and Enhanced Nonlinear Berry-Phase Responses in Sliding-Tunable vdW MXene Heterostructures
• Thermal Boundary Conductance: A Materials Science Perspective
• Charge qubit in van der Waals heterostructures
• Interface-driven formation of a two-dimensional dodecagonal fullerene quasicrystal
• Defect-Engineered Beryllium Dinitride (BeN2) Monolayer with Light-Metal Decoration for Reversible High-Capacity Hydrogen Storage
• Double perovskites as a family of highly active catalysts for oxygen evolution in alkaline solution
• Influence of Oxygen Evolution during Water Oxidation on the Surface of Perovskite Oxide Catalysts
• Coupled LiPF6 Decomposition and Carbonate Dehydrogenation Enhanced by Highly Covalent Metal Oxides in High-Energy Li-Ion Batteries
• Chemical Reactivity Descriptor for the Oxide-Electrolyte Interface in Li-Ion Batteries
• Evaluating structure selection in the hydrothermal growth of FeS2 pyrite and marcasite
• Activating lattice oxygen redox reactions in metal oxides to catalyse oxygen evolution
• Revealing electrolyte oxidation via carbonate dehydrogenation on Ni-based oxides in Li-ion batteries by in situ Fourier transform infrared spectroscopy
• Universal Design Principles for High-Quality Persistent Spin Textures
• First-principles simulation of shocked H-He mixture along the principal Hugoniot
• Enhanced superconductivity in X4H15compounds via hole-doping at ambient pressure
• Two-dimensional non-van der Waals niobium nitride nanosheets with high-temperature two-gap superconductivity
• Superconductivity at 52 K in hydrogen-substituted LaFeAsO1-xHx under high pressure
• Hydroxyl vacancies in single-walled aluminosilicate and aluminogermanate nanotubes
• Microscopic Origin of Large Negative Magnetoelectric Coupling inSr1/2Ba1/2MnO3
• Charge Order and the Origin of Giant Magnetocapacitance inLuFe2O4
• Electrical switching of an unconventional odd parity magnet
• The polymorphous nature of cubic halide perovskites
• Achieving Large Uniaxial and Homogeneous Strain in Two-Dimensional Materials
• Magnetononlinear Hall effect from multigap topology in metal-organic frameworks
• Machine learning via artificial neural networks coupled with density functional theory and experiments for thermodynamic optimization of high-entropy alloys for hydrogen storage at room temperature
• Energy of the ²²⁹Th nuclear clock transition
• Resonance-enhanced super-superexchange yields giant chiral magnon splitting in rutile altermagnets
• Suppressed excitonic effects enable high mobility, high-yield photoconductivity in a two-dimensional polymer crystal with axial pyridine coordination
• Rotational Soft Modes and Octahedral Distortion as Design Principles for Ultralow Thermal Conductivity in Halide Materials
• MolCrystalFlow: Molecular Crystal Structure Prediction via Flow Matching
• Two-dimensional Dual-Switchable Ferroelectric Altermagnets: Altering Electrons and Magnons
• The charge cycle of group IV vacancy centers in diamond: From DFT to rate equations
• Predicting neutron experiments from first principles: A workflow powered by machine learning
• Robust cross-chain surface interstitial electronic states and doping-enhanced superconductivity in monolayer M₂N (M= Ti, Zr, Hf) electrides
• Ab initio molecular dynamics of paramagnetic uranium mononitride (UN) using disordered local moments
• Multiferroic and magnetoelectric nature of GaFeO3, AlFeO3 and related oxides
• Structural distortions and model Hamiltonian parameters: From LSDA to a tight-binding description ofLaMnO3
• Unexpected Giant-Gap Quantum Spin Hall Insulator in Chemically Decorated Plumbene Monolayer
• Discovery of a new quantum spin Hall phase in bilayer plumbene
• Adsorption of oxygen molecules on individual single-wall carbon nanotubes
• Suppressing bias stress degradation in high performance solution processed organic transistors operating in air
• Spin-Valley-Mismatched Altermagnet for Giant Tunneling Magnetoresistance
• Generative design of inorganic materials
• Eldfellite NaV(SO 4 ) 2 as a versatile cathode insertion host for Li-ion and Na-ion batteries
• Field-induced magnetic transitions inCa10(Pt3As8)((Fe1−xPtx)2As2)5compounds
• Universal Dynamics of Molecular Reorientation in Hybrid Lead Iodide Perovskites
• Challenges of modeling nanostructured materials for photocatalytic water splitting
• Atomistic Insights into Nitrogen-Cycle Electrochemistry: A Combined DFT and Kinetic Monte Carlo Analysis of NO Electrochemical Reduction on Pt(100)
• Epitaxial Interfaces between Crystallographically Mismatched Materials
• Interface Magnetism in Vanadium-doped MoS₂/Graphene Heterostructures
• Ab initio modeling of TWIP and TRIP effects in β-Ti alloys
• Computational search for materials having a giant anomalous Hall effect in the pyrochlore and spinel crystal structures
• Valley Polarization and Anomalous Valley Hall Effect in Altermagnet Ti2Se2S with Multipiezo Properties
• Role of On-site and Inter-site Coulomb Interactions in KV₃Sb₅: A first-principles DFT+U+V study
• Tunable topological phase in 2D ScV₆Sn₆ kagome material
• X-ray Absorption and Resonant X-ray Emission at the Carbon Edge of Li₂CO₃
• Symmetry breaking structural relaxation and optical transitions of native defects and carbon impurities in LiGa₅O₈
• Spin-orbit effects in structural and electronic properties for the solid state of the group-14 elements from carbon to superheavy element 114
• Effective on-site interaction for dynamical mean-field theory
• Force and conductance during contact formation to a C60molecule
• How Does Intercalation Reshape Layered Structures? A First-Principles Study of Sodium Insertion in Layered Potassium Birnessite
• First-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity
• The environmental dependence of redox energetics of PuO2 and α-Pu2O3: A quantitative solution from
• Conjugate-gradient optimization method for orbital-free density functional calculations
• Two-Dimensional Semiconducting Boron Monolayers
• A hierarchical research by large-scale and ab initio electronic structure theories—Si and Ge cleavage and stepped surfaces
• Room Temperature Nanoscale Ferroelectricity in MagnetoelectricGaFeO3Epitaxial Thin Films
• The equation of state and nonmetal–metal transition of benzene under shock compression
• Vibrational Properties ofα- andσ-Phase Fe-Cr Alloy
• Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles
• Force-matched embedded-atom method potential for niobium
• Electrical transport properties of Co-based skutterudites filled with Ag and Au
• P-type zinc oxide spinels: application to transparent conductors and spintronics
• Magnetism and unusual Cu valency in quadruple perovskites
• Multiferroicity in V-doped PbTiO3
• Multigap absorption inCaCu<mml:mrow/>3Ti<mml:mrow/>4O<mml:mrow/>12and the prediction capability ofab initiomethods
• VO2: A Novel View from Band Theory
• Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO<mml:mrow/>2phases is not correct
• Role of Hybridization inNaxCoO2and the Effect of Hydration
• Phonon Self-Energy and Origin of Anomalous Neutron Scattering Spectra in SnTe and PbTe Thermoelectrics
• First principles study of magnetism in nanographenes
• Emergence of ferroelectricity and spin-valley properties in two-dimensional honeycomb binary compounds
• Efficacy of the DFT + U formalism for modeling hole polarons in perovskite oxides
• Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations
• Quasiparticle spectra, absorption spectra, and excitonic properties of NaI andSrI2from many-body perturbation theory
• Point defects and clustering in uranium dioxide byLSDA+Ucalculations
• Stability mechanism of cuboctahedral clusters inUO2+x: First-principles calculations
• Ab initio investigation on oxygen defect clusters in UO2+x
• Quasi-one-dimensional antiferromagnetism and multiferroicity in CuCrO<mml:mrow/>4
• Doping of graphene adsorbed on the a-SiO2 surface
• Charge carrier induced lattice strain and stress effects on As activation in Si
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Manipulation of edge magnetism in hexagonal graphene nanoflakes
• Enhancing piezoelectricity through polarization-strain coupling in ferroelectric superlattices
• Polarization enhancement in short period superlattices via interfacial intermixing
• Deep Learning Inter-atomic Potential for Thermal and Phonon Behaviour of Silicon Carbide with Quantum Accuracy
• First-principles simulation: ideas, illustrations and the CASTEP code
• Controlling the Schottky barrier atMoS2/metal contacts by inserting a BN monolayer
• First-principles equation of state calculations of warm dense nitrogen
• From spin-polarized interfaces to giant magnetoresistance in organic spin valves
• Phase transitions and antiferroelectricity inBiFeO3from atomic-level simulations
• Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions
• Broken Symmetry-driven Weyl Semimetal Phase in Zn-Substituted EuMn₂Sb₂
• Emergent d-wave altermagnetism in orthogonally twisted bilayer CrPS₄
• Engineering Electrochromism in Ni-Deficient NiO through Defect, Dopant, and Strain Coupling
• Stretching-Induced Conductance Variations as Fingerprints of Contact Configurations in Single-Molecule Junctions
• Damping in Ru/Co-based multilayer films with large Dzyaloshinskii-Moriya interaction
• Quantum oscillations and the Fermi surface topology of the Weyl semimetal NbP
• NH3 adsorption on PtM (Fe, Co, Ni) surfaces: Cooperating effects of charge transfer, magnetic ordering and lattice strain
• Iterative diagonalization of the non-Hermitian transcorrelated Hamiltonian using a plane-wave basis set: Application to sp-electron systems with deep core states
• Towards the discovery of high critical magnetic field superconductors
• Pyridine intercalated Bi2Se3heterostructures: controlling the topologically protected states
• First-principles calculation of the piezoelectric tensor d⇊ of III–V nitrides
• Stability of Ge-related point defects and complexes in Ge-dopedSiO2
• Problems with reconciling density functional theory calculations with experiment in ferropnictides
• Structural phase transition and electronic structure evolution in Ir1–Pt Te2 studied by scanning tunneling microscopy
• Magnetism and magneto-structural effects in transition-metal sulphides
• Thermoelectric performance of a metastable thin-film Heusler alloy
• Comparing Quasiparticle H2O Level Alignment on Anatase and Rutile TiO2
• Two-phonon pairing and superconductivity in SrTiO₃
• Ferroelectricity in strainedCa0.5Sr0.5TiO3from first principles
• Interpretable, Physics-Informed Learning Reveals Sulfur Adsorption and Poisoning Mechanisms in 13-Atom Icosahedra Nanoclusters
• Theory of dopants and defects in Co-dopedTiO2anatase
• AB INITIO EQUATIONS OF STATE FOR HYDROGEN (H-REOS.3) AND HELIUM (He-REOS.3) AND THEIR IMPLICATIONS FOR THE INTERIOR OF BROWN DWARFS
• Ab-Initio Study on the Magnetic Structures in the Ordered Mn₃Pt Alloy
• Single-Atom Tuning of Structural and Optoelectronic Properties in Halogenated Anthracene-Based Covalent Organic Frameworks
• Strain-engineered magnetic order in (LaMnO3)n/(SrMnO3)2nsuperlattices
• Investigation of structure and hydrogen bonding of superhydrous phase B (HT) under pressure using first-principles density functional calculations
• Trapping of He clusters by inert-gas impurities in tungsten: First-principles predictions and experimental validation
• Strong interface-induced spin–orbit interaction in graphene on WS2
• Controlled confinement of half-metallic two-dimensional electron gas inBaTiO3/Ba2FeReO6/BaTiO3heterostructures: A first-principles study
• Strong Long-Range Relaxations of Structural Defects in Graphene Simulated Using a New Semiempirical Potential
• First-principles study of temperature-dependent diffusion coefficients for helium in α-Ti
• Symmetry-engineered and electrically tunable in-plane anomalous Hall effect in oxide heterostructures
• Enhancement of thermoelectric properties by energy filtering: Theoretical potential and experimental reality in nanostructured ZnSb
• Density functional study of ternary topological insulator thin films
• Disorder-induced metallicity in amorphous graphene
• Magnetic and structural properties of nanocrystalline PrCo3
• Constraints on the phase diagram of molybdenum from first-principles free-energy calculations
• Ab initiostudy of compressedAr(H2)2: Structural stability and anomalous melting
• Surface properties of atomically flat poly-crystalline SrTiO3
• Bias Tunable Transport Modulation and Gas Selectivity in Layered BiOI: A DFT NEGF Study
• Structural and electronic properties of Li-intercalated graphene on SiC(0001)
• Thermal diffusion boron doping of single-crystal natural diamond
• Stability and structure of atomic chains on Si(111)
• First-principlesLDA+UandGGA+Ustudy of neptunium dioxide
• Thermal and Thermoelectric Properties of Graphene
• Spin-orbital entangled molecular jeff states in lacunar spinel compounds
• Orbital mixture effect on the Fermi-surface–Tccorrelation in the cuprate superconductors: Bilayer vs. single layer
• First-principles predictions of low-energy phases of multiferroic BiFeO<mml:mi/>3
• Manipulating Anomalous Transport via Crystal Symmetry in 2D Altermagnets
• Crystal Structure and Elastic Properties of Hypothesized MAX Phase‐Like Compound ( Cr 2 Hf ) 2 Al 3 C 3
• Zn vacancy-donor impurity complexes in ZnO
• Spin-Chirality-Driven Bulk Photovoltaic Effect in van der Waals Magnet CrSBr
• The New High-entropy Compound RhMnFeCoGe4 with Cubic Non-centrosymmetric B20 Structure
• Physics-Informed Machine Learning for Refractory Alloy Design
• The interplay of covalency, hydrogen bonding, and dispersion leads to a long range chiral network: The example of 2-butanol
• Magnetic effects in sulfur-decorated graphene
• Topologically close-packed phases in binary transition-metal compounds: matching high-throughputab initiocalculations to an empirical structure map
• Alloy engineering of excitonic properties in TMD monolayers
• Theoretical investigation of magnetoelectric effects in Ba<mml:mrow/>2CoGe<mml:mrow/>2O<mml:mrow/>7
• Ab initiostudy of the thermodynamic properties of rare-earth-magnesium intermetallics MgRE (RE=Y, Dy, Pr, Tb)
• Endotaxial Si nanolines in Si(001):H
• Topological edge states in single- and multi-layer Bi4Br4
• Reversible Transition between Thermodynamically Stable Phases with Low Density of Oxygen Vacancies on theSrTiO3(110)Surface
• Phonon lifetimes from first-principles self-consistent lattice dynamics
• Eightfold fermionic excitation in a charge density wave compound
• Accelerating inverse crystal structure prediction by machine learning: A case study of carbon allotropes
• Consideraciones sobre la úlcera péptica de boca anastomótica
• Compositional bowing of band energies and their deformation potentials in strained InGaAs ternary alloys: A first-principles study
• Large-gap quantum spin Hall states in decorated stanene grown on a substrate
• A comparative DFT study of electronic properties of 2H-, 4H- and 6H-SiC(0001) and SiC(000 1 ) clean surfaces: significance of the surface Stark effect
• Time-reversal-invariant topological superconductivity inn-doped BiH
• Theoretical investigation on electronic properties and carrier mobilities of armchair graphyne nanoribbons
• The alloy theoretic automated toolkit: A user guide
• An efficient ab-initio quasiharmonic approach for the thermodynamics of solids
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• Observation of a three-dimensional topological Dirac semimetal phase in high-mobility Cd3As2
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• A theoretical prediction on huge hole and electron mobilities of 6,6,18-graphdiyne nanoribbons
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• Recipe for Dirac Phonon States with a Quantized Valley Berry Phase in Two-Dimensional Hexagonal Lattices
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• Emergence of non-centrosymmetric topological insulating phase in BiTeI under pressure
• From an atomic layer to the bulk: Low-temperature atomistic structure and ferroelectric and electronic properties of SnTe films
• Density functional theory model of amorphous zinc oxide (a-ZnO) and a-X0.375Z0.625O (X= Al, Ga and In)
• Interplay of topological surface and bulk electronic states in Bi<mml:mrow/>2Se<mml:mrow/>3
• Pressure-Tunable Electronic and Magnonic Transport in Altermagnet La₂O₃Mn₂Se₂
• Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
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• Tuning Memory Pool Sizes In AS/400.
• Observation and control of the weak topological insulator state in ZrTe5
• Atomic adsorption on pristine graphene along the Periodic Table of Elements – From PBE to non-local functionals
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• Dipole Formation at Interfaces of Alkanethiolate Self-assembled Monolayers and Ag(111)
• Fluorides of Silver Under Large Compression**
• Engineering local strain for single-atom nuclear acoustic resonance in silicon
• 3D-to-2D Transition of Anion Vacancy Mobility in CsPbBr3 under Hydrostatic Pressure
• Microstructural and compositional design principles for Mo-V-Nb-Ti-Zr multi-principal element alloys: a high-throughput first-principles study
• Magnetic states and optical properties of single-layer carbon-doped hexagonal boron nitride
• Correlation energy for the homogeneous electron gas: Exact Bethe-Salpeter solution and an approximate evaluation
• Density Functional Theory Calculations and Thermodynamic Analysis of the Forsterite Mg2SiO4(010) Surface
• Catalytic growth of N-doped MgO on Mo(001)
• Electronic reconstruction and charge transfer in strained Sr2CoIrO6 double perovskite
• Unexpected crystalline homogeneity from the disordered bond network in La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3 films
• Dual topological insulator device with disorder robustness
• Effects of pressure on the electronic and structural properties of LaOFeAs
• Modified conjugate gradient method for diagonalizing large matrices
• Visualization of Defect-Induced Excitonic Properties of the Edges and Grain Boundaries in Synthesized Monolayer Molybdenum Disulfide
• Neutron scattering study of the kagome metal Sc3Mn3Al7Si5
• Application of topological quantum chemistry in electrides
• Layer and doping tunable ferromagnetic order in two-dimensional CrS2 layers
• Identification of nickel-vacancy defects by combining experimental and ab initio simulated photocurrent spectra
• Itinerant ferromagnetism mediated by giant spin polarization of the metallic ligand band in the van der Waals magnet Fe5GeTe2
• Prediction of topological crystalline insulators and topological phase transitions in two-dimensional PbTe films
• Headgroup dimerization in methanethiol monolayers on the Au(111) surface: A density functional theory study
• Vibrational zero point energy for H-doped silicon
• Layer-resolved band bending at the n−SrTiO3(001)/p−Ge(001) interface
• Modulation of electronic and mechanical properties of phosphorene through strain
• Low-energy description of the metal-insulator transition in the rare-earth nickelates
• High-Temperature Superconductivity in a Th–H System under Pressure Conditions
• First-Principles Modeling of MultiferroicRMn2O5
• First-principles study of the formation and migration of native defects inNaAlH4
• Robust 2D Topological Insulators in van der Waals Heterostructures
• (111)surface states of SnTe
• New interaction potentials for alkaline earth silicate and borate glasses
• Gapless excitations inside the fully gapped kagome superconductors AV₃Sb₅
• Inducing and manipulating magnetization in 2D zinc–oxide by strain and external voltage
• Interfacial magnetoelectric coupling in tricomponent superlattices
• Amorphous germanium as a promising anode material for sodium ion batteries: a first principle study
• An accurate and transferable machine learning potential for carbon
• Ferroelectric control of metal–insulator transition
• Saddle-like topological surface states on the TT′X family of compounds (T, T′ = Transition metal, X=Si, Ge)
• One-Dimensional Transition Metal−Benzene Sandwich Polymers: Possible Ideal Conductors for Spin Transport
• Semimetallic carbon allotrope with a topological nodal line in mixed sp2-sp3 bonding networks
• Electronic structure and polaronic charge distributions of Fe vacancy clusters inFe1−xO
• Nature of the magnetic interactions in Sr3NiIrO6
• Sr3Ir2O7F2: Topochemical conversion of a relativistic Mott state into a spin-orbit driven band insulator
• Confinement Effect Driven Quantum Spin Hall Effect in Monolayer AuTe2Cl
• Adsorption of water at the SrO surface of ruthenates
• Electronic structure and magneto-optical properties of silicon-nitrogen-vacancy complexes in diamond
• Spin-Crossover from a Well-Behaved, Low-Cost meta-GGA Density Functional
• Evidence for a soft phonon mode driven Peierls-type distortion in Sc3CoC4
• Mixed Magnetism for Refrigeration and Energy Conversion
• Structural motifs and bonding in two families of boron structures predicted at megabar pressures
• Exploring the subsurface atomic structure of the epitaxially grown phase-change material Ge2Sb2Te5
• Magnetic properties of the low-dimensional BaM2Si2O7 system (M=Cu, Co, Mn)
• CuTe chains on Cu(111) by deposition of one-third of a monolayer of Te: Atomic and electronic structure
• Optical properties of LaNiO3 films tuned from compressive to tensile strain
• Ab initio investigation of the thermodynamics of cation distribution and of the electronic and magnetic structures in the LiMn2O4 spinel
• Atomically thin binary V–V compound semiconductor: a first-principles study
• Atomic origin of high-temperature electron trapping in metal-oxide-semiconductor devices
• High On/Off Ratio Memristive Switching of Manganite/Cuprate Bilayer by Interfacial Magnetoelectricity
• Metal-Free Magnetism in Chemically Doped Covalent Organic Frameworks
• Accurate and efficient protocols for high-throughput first-principles materials simulations
• Quantum engineering of spin and anisotropy in magnetic molecular junctions
• Structural, electronic, and thermodynamic properties of UN: Systematic density functional calculations
• Hugoniot of shocked liquid deuterium up to 300 GPa: Quantum molecular dynamic simulations
• Persistent room temperature photodarkening in Cu-doped \beta-Ga2O3
• Hybridization-induced gapped and gapless states on the surface of magnetic topological insulators
• Two-dimensional CoSe structures: Intrinsic magnetism, strain-tunable anisotropic valleys, magnetic Weyl point, and antiferromagnetic metal state
• First-principles study on electronic and magnetic properties of twisted graphene nanoribbon and Möbius strips
• Ferroelectric Band Twinning from Pair-State Symmetry
• Band Symmetries of Mixed-Valence Topological Insulator: SmB6
• Highly unconventional surface reconstruction ofNa2IrO3with persistent energy gap
• The magnetoelectric effect in transition metal oxides: Insights and the rational design of new materials from first principles
• Superconductivity in the Z2 kagome metal KV3Sb5
• New insights into the 1D carbon chain through the RPA
• Ferroelectricity in multiferroic magnetiteFe3O4driven by noncentrosymmetricFe2+/Fe3+charge-ordering: First-principles study
• First-principles study of the anomalous Hall effect based on exact muffin-tin orbitals
• Theoretical and experimental investigation of vacancy-based doping of monolayer MoS 2 on oxide
• Topological superconductivity in a van der Waals heterostructure
• Magnetic structure and ferroelectric polarization ofMnWO4investigated by density functional calculations and classical spin analysis
• Green's function approach to edge states in transition metal dichalcogenides
• Strong influence of strain gradient on lithium diffusion: flexo-diffusion effect
• Van der Waals direction transformation induced by shear strain in layered PdSe2
• A robust and efficient line search for self-consistent field iterations
• Impact of Ferroelectric Distortion on Thermopower in BaTiO3
• Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles
• A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set
• Magnetic ordering in blocking layer and highly anisotropic electronic structure of high-Tciron-based superconductorSr2VFeAsO3:LDA+Ustudy
• Large anomalous Hall effect driven by a nonvanishing Berry curvature in the noncolinear antiferromagnet Mn 3 Ge
• Understanding adsorption of hydrogen atoms on graphene
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• Magnetism of covalently functionalized carbon nanotubes
• Spontaneous Octahedral Tilting in the Cubic Inorganic Cesium Halide Perovskites CsSnX3 and CsPbX3 (X = F, Cl, Br, I)
• Quasi-two-dimensional ferromagnetism and anisotropic interlayer couplings in the magnetic topological insulator MnBi2Te4
• Computational study of boron nitride nanotube synthesis: How catalyst morphology stabilizes the boron nitride bond
• Mössbauer studies of spin and charge modulations inBaFe2(As1−xPx)2
• Thermoelectricity and electronic correlations enhancement in FeS by slight Se substitution
• Making artificial p_x,y-orbital honeycomb electron lattice on metal surface
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• Quantifying angular momentum of coherently driven circular phonons
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• Uncovering Antipolar Ordering and Pressure-Tunable Phases in Hexagonal LaN
• Capturing 3D atomic defects and phonon localization at the 2D heterostructure interface
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• Intersecting topological nodal ring and nodal wall states in superhard superconductor FeB4
• LaBH8: Towards high-Tc low-pressure superconductivity in ternary superhydrides
• Electronic and dynamical properties of CeRh2As2: Role of Rh2As2 layers and expected orbital order
• A spontaneously formed plasmonic-MoTe2 hybrid platform for ultrasensitive Raman enhancement
• Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from ab initio magnetic models
• Role of anisotropic Coulomb interactions in the superexchange coupling of mixed-valent Mn3O4
• Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
• Electrical tuning of valley magnetic moment through symmetry control in bilayer MoS2
• First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach
• First-principles interatomic potentials for ten elemental metals via compressed sensing
• Doping Li-rich cathode material Li2MnO3: Interplay between lattice site preference, electronic structure, and delithiation mechanism
• Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms
• NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
• First-principles studies of the effects of impurities on the ionic and electronic conduction in LiFePO4
• Coexistence of topological nodal lines, Weyl points, and triply degenerate points in TaS
• Air Passivation of Chalcogen Vacancies in Two‐Dimensional Semiconductors
• Hidden scale invariance of metals
• Pressure-induced Superconductivity in Noncentrosymmetric Weyl Semimetals LaAlX (X = Si and Ge)
• NaZnF3 as a low-pressure analog of MgSiO3
• First-principles investigation of structural, electronic, mechanical, and lattice dynamical properties of Ti-Au intermetallic
• Density Functional Theory ToolKit (DFTTK) to Automate First-Principles Thermodynamics via the Quasiharmonic Approximation
• Magnetic anisotropy in Li-phosphates and origin of magnetoelectricity inLiNiPO4
• Formation of two-dimensional electron and hole gases at the interface of half-Heusler semiconductors
• Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs
• Pressure–Temperature Phase Diagram of Vanadium Dioxide
• Observation of tunable single-atom Yu-Shiba-Rusinov states
• Intrinsic magnetic topological insulators in van der Waals layered MnBi 2 Te 4 -family materials
• Collapse and control of theMnAu2spin-spiral state through pressure and doping
• Elastic and electronic tuning of magnetoresistance in MoTe 2
• Reversible enhancement of the magnetism of ultrathin Co films by H adsorption
• Fragile topologically flat band in the checkerboard antiferromagnetic monolayer FeSe
• Phonon spectrum of Pr₂Zr₂O₇ and Pr₂Ir₂O₇ as an evidence of coupling of the lattice with electronic and magnetic degrees of freedom
• Tuning from frustrated magnetism to superconductivity in quasi-one-dimensional KCr3As3 through hydrogen doping
• Electronic properties of Pb-I deficient lead halide perovskites
• Chemical tuning between triangular and honeycomb structures in a 5d spin-orbit Mott insulator
• Half-metallic properties of atomic chains of carbon–transition-metal compounds
• Band structure and optical transitions in atomic layers of hexagonal gallium chalcogenides
• Optical and electronic properties of SiTex (x = 1, 2) from first-principles
• Theoretical study of metal borides stability
• Weyl-loop half-metal in Li3(FeO3)2
• Screw dislocation-carbon interaction in BCC tungsten: an ab initio study
• Expanded view of electron-hole recollisions in solid-state high-order harmonic generation: Full-Brillouin-zone tunneling and imperfect recollisions
• Switchable topological phase transition and nonlinear optical properties in a ReC2H monolayer
• Magnetism in Quasi-One-Dimensional A 2 Cr 3 As 3 (A=K,Rb) Superconductors
• Mirror protected multiple nodal line semimetals and material realization
• Topological Phase Transition and Phonon-Space Dirac Topology Surfaces in ZrTe5
• Hybrid localized graph kernel for machine learning energy-related\n properties of molecules and solids
• The prediction of a family group of two-dimensional node-line semimetals
• Tetrahedra systemCu4OCl6daca4: High-temperature manifold of molecular configurations governing low-temperature properties
• One-dimensional electron gas in strained lateral heterostructures of single layer materials
• Native point defects in few-layer phosphorene
• First-Principles Study of Antimony Doping Effects on the Iron-Based Superconductor CaFe(SbxAs1−x)2
• First-principles study of a topological phase transition induced by image potential states in MXenes
• Stability of edge states and edge magnetism in graphene nanoribbons
• Weyl node assisted conductivity switch in interfacial phase-change memory with van der Waals interfaces
• Mechanisms for the decomposition and dehydrogenation of Li amide/imide
• LiH as a Li+ and H− ion provider
• Accelerating ab initio path integral molecular dynamics with multilevel sampling of potential surface
• Single‐Domain Ferromagnet of Noncentrosymmetric Uniaxial Magnetic Ions and Magnetoelectric Interaction
• Ordered ground state wurtzite alloys from zinc-blende parent compounds
• Vibrational and magnetic properties of crystalline CuTe2O5
• Effect of vacancies on the mechanical properties of zirconium: An ab initio investigation
• Instability, intermixing and electronic structure at the epitaxial LaAlO 3 / SrTiO 3 ( 001 ) heterojunction
• Vacancy-assisted arsenic diffusion and time-dependent clustering effects in silicon
• Topological phase transition in the layered magnetic compound MnSb2Te4: Spin-orbit coupling and interlayer coupling dependence
• Two-band conduction and nesting instabilities in superconducting Ba2CuO3+δ: First-principles study
• First-principles study of defects and adatoms in silicon carbide honeycomb structures
• The Landau–Lifshitz equation in atomistic models
• Dielectric properties and magnetostriction of the collinear multiferroic spinel CdV2O4
• Observation of magnetoelastic effects in a quasi-one-dimensional spiral magnet
• Thermal recovery mechanisms of UO2 lattices by defect annihilation
• Physical properties of thermoelectric zinc antimonide using first-principles calculations
• Screening promising CsV3Sb5-like kagome materials from systematic first-principles evaluation
• Kinetics-Limited Two-Step Growth of van der Waals Puckered Honeycomb Sb Monolayer
• Synthesis and Characterization of Sodium–Iron Antimonate Na2FeSbO5: One-Dimensional Antiferromagnetic Chain Compound with a Spin-Glass Ground State
• Electronic structure and thermoelectric properties of CoAsSb with post-DFT approaches
• Revealing frustrated local moment model for pressurized hyperhoneycomb iridate: Paving the way toward a quantum spin liquid
• Effect of pressure on the physical properties of the superconductor NiBi3
• Magnetism in two-dimensionalBN1−xOxandB1−xSixN: Polarized itinerant and local electrons
• A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe
• High-buckled 3 × 3 stanene with a topologically nontrivial energy gap
• Shallow Valence Band of Rutile GeO2 and P-type Doping
• Superconductivity of LaH10 and LaH16 polyhydrides
• Coexistence of Ferroelectric-like Polarization and Dirac-like Surface State in TaNiTe5
• Prediction of Li intercalation voltages in rechargeable battery cathode materials: Effects of exchange-correlation functional, van der Waals interactions, and Hubbard U
• Pressure- and temperature-induced structural phase transitions of CaFe2As2and BaFe2As2studied in the Hund’s rule correlation picture
• The Rashba Scale: Emergence of Band Anti-crossing as a Design Principle for Materials with Large Rashba Coefficient
• Designing substrates for silicene and germanene: First-principles calculations
• Doping-dependent changes in nitrogen2pstates in the diluted magnetic semiconductorGa1−xCrxN
• First-principles calculations of step formation energies and step interactions on TiN(001)
• Spirals and skyrmions in antiferromagnetic triangular lattices
• Quantum anomalous Hall phase and half-metallic phase in ferromagnetic (111) bilayers of 4d and 5d transition metal perovskites
• Structure, phase stability, half-metallicity, and fully spin-polarized Weyl states in compound NaV2O4: An example for topological spintronic material
• Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas
• Methods to accelerate high-throughput screening of atomic qubit candidates in van der Waals materials
• Raman active high energy excitations in URu2Si2
• Modeling of graphene-based NEMS
• Theoretical prediction of topological insulator in ternary rare earth chalcogenides
• Magneto-transport and electronic structures of BaZnBi2
• High thermal conductivity in semiconducting Janus and non-Janus diamanes
• Electronic Chemical Potentials of Porous Metal–Organic Frameworks
• Evolution of unoccupied resonance during the synthesis of a silver dimer on Ag(111)
• Layer-Dependent Interfacial Transport and Optoelectrical Properties of MoS2 on Ultraflat Metals
• Spin Filtering in CrI3 Tunnel Junctions
• Edge effects on the electronic properties of phosphorene nanoribbons
• Topological Hopf and Chain Link Semimetal States and Their Application to Co2MnGa
• Dirac cone pairs in silicene induced by interface Si-Ag hybridization: A first-principles effective band study
• Adsorption of Maleic Acid Monomer on the Surface of Hydroxyapatite and TiO2: A Pathway toward Biomaterial Composites
• Atomic-scale mechanisms of defect- and light-induced oxidation and degradation of InSe
• Stretching Epitaxial La0.6Sr0.4CoO3−δ for Fast Oxygen Reduction
• Appearance and disappearance of ferromagnetism in ultrathin LaMnO3 on SrTiO3 substrate: A viewpoint from first principles
• Moment Tensor Potential and Equivariant Tensor Network Potential with explicit dispersion interactions
• Competition of defect ordering and site disproportionation in strained LaCoO3 on SrTiO3(001)
• Theoretical Investigation: 2D N-Graphdiyne Nanosheets as Promising Anode Materials for Li/Na Rechargeable Storage Devices
• Perpendicular magnetic anisotropy at the Fe/MgAl2O4 interface: Comparative first-principles study with Fe/MgO
• Atomic and electronic structure of the Si(331)-(12 × 1) surface
• Protective layer enhanced the stability and superconductivity of tailored antimonene bilayer
• Chiral topological semimetal with multifold band crossings and long Fermi arcs
• How carbon vacancies can affect the properties of group IV color centers in diamond: A study of thermodynamics and kinetics
• Accelerated discovery of cost-effective photoabsorber materials for near-infrared (λ=1600 nm) photodetector applications
• Entanglement of a nuclear spin qubit register in silicon photonics
• Electronic and magnetic properties of SnSe monolayers doped by Ga, In, As, and Sb: a first-principles study
• Machine learning potentials for multicomponent systems: The Ti-Al binary system
• Phase stability of ternary fcc and bcc Fe-Cr-Ni alloys
• Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory
• Low In solubility and band offsets in the small-xβ-Ga2O3/(Ga1−xInx)2O3system
• Intricate modulation of interlayer coupling at the graphene oxide/MoSe2 interface: Application in time-dependent optics and device transport
• The role of interstitial binding in radiation induced segregation in W-Re alloys
• Selective adsorption of a supramolecular structure on flat and stepped gold surfaces
• Spontaneous Symmetry Breaking and Dynamic Phase Transition in Monolayer Silicene
• Induced anomalous Hall effect of massive Dirac fermions in ZrTe5 and HfTe5 thin flakes
• Theoretical description of optical and x-ray absorption spectra of MgO including many-body effects
• Unexpectedly hard and highly stable WB3 with a noncompact structure
• MoS 2 and Janus (MoSSe) based 2D van der Waals heterostructures: emerging direct Z-scheme photocatalysts
• Density functional theory meta-GGA + U study of water incorporation in the metal-organic framework material Cu-BTC
• High-Performance Thermoelectric Oxides Based on Spinel Structure
• Unconventional non-uniform local lattice distortion in dilute Ti-Mo solid solution
• Topological Dirac States beyond π-Orbitals for Silicene on SiC(0001) Surface
• The electrostatic interaction of an external charged system with a metal surface: a simplified density functional theory approach
• Topological crystalline insulators and Dirac octets in antiperovskites
• Magnetic phase diagram of rare-earth orthorhombic perovskite oxides
• A Novel Nanoporous Graphite Based on Graphynes: First-Principles Structure and Carbon Dioxide Preferential Physisorption
• Trimeron-phonon coupling in magnetite
• Deep moiré potentials in twisted transition metal dichalcogenide bilayers
• The Li intercalation potential of LiMPO4 and LiMSiO4 olivines with M=Fe, Mn, Co, Ni
• First principle and tight-binding study of strained SnC
• NWChem: Past, present, and future
• Velocity autocorrelations across the molecular—atomic fluid transformation in hydrogen under pressure
• Ab initio density functional study of O on the Ag(001) surface
• Ultrafast spin-charge conversion at SnBi₂Te₄/Co topological insulator interfaces probed by terahertz emission spectroscopy
• Coexistence of Antiferromagnetism and Superconductivity in Mn/Nb(110)
• Composite Dirac semimetals
• Ab Initio Spin-Strain Coupling Parameters of Divacancy Qubits in Silicon Carbide
• Electron-phonon superconductivity near charge-density-wave instability in LaO0.5F0.5BiS2: Density-functional calculations
• Exchange-correlation corrections for electronic properties of half-metallic Co2FeSi and nonmagnetic semiconductor CoFeTiAl
• Materials design of dynamically stable d9 layered nickelates
• Plane-wave many-body corrections to the conductance in bulk tunnel junctions
• Charge transfer and electron-phonon coupling in monolayer FeSe on Nb-dopedSrTiO3
• Valley-polarized quantum anomalous Hall phases and tunable topological phase transitions in half-hydrogenated Bi honeycomb monolayers
• High-pressure structure, decomposition, and superconductivity ofMoS2
• Interaction of Black Phosphorus with Oxygen and Water
• High-throughput search for magnetic topological materials using spin-orbit spillage, machine learning, and experiments
• Ab initio lattice thermal conductivity of MgSiO3 across the perovskite-postperovskite phase transition
• Multiferroicity in TTF-CA Organic Molecular Crystals Predicted throughAb InitioCalculations
• Influences of Al doping on the electronic structure of Mg(0001) and dissociation properties of H2
• Activated dissociation ofO2on Pb(111) surfaces by Pb adatoms
• Fermi-crossing Type-II Dirac fermions and topological surface states in NiTe2
• Topological nonsymmorphic ribbons out of symmorphic bulk
• Unconventional mechanical and thermal behaviours of MOF CALF-20
• Interplay of negative pressure and hydrogen chemical effects in CeRhSn from first principles
• Conversion of Magnetic Freedoms into Atomic Configurational Freedoms within the Cluster Variation Method
• Establishing the carrier scattering phase diagram for ZrNiSn-based half-Heusler thermoelectric materials
• Superconductivity in Defective Pyrite-Type Iridium ChalcogenidesIrxCh2(Ch=Seand Te)
• M center in 4H-SiC is a carbon self-interstitial
• Ab initio mobility of single-layer MoS2 and WS2: comparison to experiments and impact on the device characteristics
• Axion Insulator State in a Ferromagnet/Topological Insulator/Antiferromagnet Heterostructure
• Spin-dependent Schottky barriers and vacancy-induced spin-selective ohmic contacts in magnetic vdW heterostructures
• Spin-orbit coupling and magnetic interactions in Si(111):C,Si,Sn,Pb
• Origin of the phase transition in IrTe<mml:mrow/>2: Structural modulation and local bonding instability
• Narrow-band anisotropic electronic structure of ReS2
• Enhancement of interlayer exchange in an ultrathin two-dimensional magnet
• General method for atomistic spin-lattice dynamics with first-principles accuracy
• High-temperature conventional superconductivity in the boron-carbon system: Material trends
• Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces
• Manipulation of spin orientation via ferroelectric switching in Fe-doped Bi2WO6 from first principles
• Spin dynamics study in layered van der Waals single-crystal Cr2Ge2Te6
• Two-dimensional layered MSi 2 N 4 (M = Mo, W) as promising thermal management materials: a comparative study
• Hidden one-dimensional, strongly nested, and almost half-filled Fermi surface in Ba2CuO3+y superconductors
• Charge Densities and Triply-Periodic Minimal Surfaces in Crystalline Materials
• Superconductivity ofMo3Sb7from first principles
• Multiscale model of electronic behavior and localization in stretched dry DNA
• Role of square planar coordination in the magnetic properties of Na4IrO4
• Diffusion mechanisms in Li0.5CoO2—A computational study
• New structure candidates for the experimentally synthesized heptazine-based and triazine-based two dimensional graphitic carbon nitride
• Observation of Nonlinear Spin-Charge Conversion in the Thin Film of Nominally Centrosymmetric Dirac Semimetal SrIrO3 at Room Temperature
• Defect chemistry in layered transition-metal oxides from screened hybrid density functional calculations
• Geometric ferroelectricity in fluoroperovskites
• Ab initio methodology for magnetic exchange parameters: Generic four-state energy mapping onto a Heisenberg spin Hamiltonian
• Borophene as an extremely high capacity electrode material for Li-ion and Na-ion batteries
• Transport properties of the parent LaNiO₂
• X-ray Thomson Scattering in Warm Dense Matter without the Chihara Decomposition
• Accurate prediction of band gaps and optical properties of HfO2
• Intrinsic Charge Carrier Mobility in Single-Layer Black Phosphorus
• Structure stability and magnetism in graphene impurity complexes with embedded V and Nb atoms
• Roton pair density wave in a strong-coupling kagome superconductor
• Electronic, magnetic, and thermodynamic properties of the kagome layer compound FeSn
• Raman Spectra and Strain Effects in Bismuth Oxychalcogenides
• Premelting hcp to bcc Transition in Beryllium
• Embedded ribbons of graphene allotropes: an extended defect perspective
• Photoemission spectrum in paramagnetic FeO under pressure: Towards anab initiodescription
• Dirac semimetal phase in hexagonal LiZnBi
• Quantum Self-Consistent Ab-Initio Lattice Dynamics
• First-principles study of oxygen-vacancy pinning of domain walls inPbTiO3
• Simultaneous generation of direct- and indirect-gap photoluminescence in multilayer MoS2 bubbles
• Critical dehydrogenation steps of perhydro-N-ethylcarbazole on Ru(0001) surface
• Thermal conductivity of CaSiO3 perovskite at lower mantle conditions
• New Family of Quantum Spin Hall Insulators in Two-dimensional Transition-Metal Halide with Large Nontrivial Band Gaps
• Geometrical and electronic structures of the (5, 3) single-walled gold nanotube from first-principles calculations
• Single-walled carbon nanotube bundle under hydrostatic pressure studied by first-principles calculations
• En route to high Tc superconductivity via Rb substitution of guest metal atoms in SrB3C3 clathrate
• Monolayer MXenes: promising half-metals and spin gapless semiconductors
• Superconducting gap function in the organic superconductor (TMTSF)2ClO4with anion ordering; First-principles calculations and quasiclassical analysis for angle-resolved heat capacity
• Inherited weak topological insulator signatures in the topological hourglass semimetal Nb3XTe6 (X=Si, Ge)
• Control of interlayer physics in 2H transition metal dichalcogenides
• Carrier providers or killers: The case of Cu defects in CdTe
• Pseudopotentials for high-throughput DFT calculations
• Possible charge-density wave, superconductivity, andf-electron valence instability inEuBiS2F
• Vacancy Formation and Oxidation Characteristics of Single Layer TiS3
• Most spin-1/2 transition-metal ions do have single ion anisotropy
• Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry
• First-Principles Approach to Lattice-Mediated Magnetoelectric Effects
• Structural and electronic properties ofSrFeO2from first principles
• Pressure-induced structural, electronic, and magnetic effects inBiFeO3
• Hydrostatic pressure response of an oxide-based two-dimensional electron system
• A new class of bilayer kagome lattice compounds with Dirac nodal lines and pressure-induced superconductivity
• Distinct multiple fermionic states in a single topological metal
• Emergence of competing magnetic interactions induced by Ge doping in the semiconductorFeGa3
• Easily doped p-type, low hole effective mass, transparent oxides
• Band splitting and Weyl nodes in trigonal tellurium studied by angle-resolved photoemission spectroscopy and density functional theory
• Properties of hydrogen, helium, and silicon dioxide mixtures in giant planet interiors
• Platinum atomic contacts: From tunneling to contact
• Origin of the Structural Phase Transition inLi7La3Zr2O12
• Ground-state structure, orbital ordering and metal-insulator transition in double-perovskite PrBaMn2O6
• Stone–Wales defects preserve hyperuniformity in amorphous two-dimensional networks
• Low-frequency Raman signature of Ag-intercalated few-layer MoS 2
• Mechanical responses of borophene sheets: a first-principles study
• Role of V-V dimers on structural, electronic, magnetic, and vibrational properties of VO2 by first-principles simulations and Raman spectroscopic analysis
• Prediction of Stable Ground-State Lithium Polyhydrides under High Pressures
• Imaging the dynamics of an individual hydrogen atom intercalated between two graphene sheets
• Anomalous ferromagnetism and magneto-optical Kerr effect in semiconducting double perovskite Ba2NiOsO6 and its (111) (Ba2NiOsO6)/(BaTiO3)10 superlattice
• Trends in ferromagnetism in Mn-doped dilute III-V alloys from a density functional perspective
• Magnetization and spin dynamics of the spinS=12hourglass nanomagnet Cu5(OH)2(NIPA)4·10H2O
• Three-Phase Model for the Reversible Lithiation-Delithiation of SnO Anodes in Li-Ion Batteries
• Experimental Extraction and Simulation of Charge Trapping during Endurance of FeFET with TiN/HfZrO/SiO2/Si (MFIS) Gate Structure
• Layer-dependent properties ofSnS2andSnSe2two-dimensional materials
• N-, P-, As-triphenylene-graphdiyne: Strong and stable 2D semiconductors with outstanding capacities as anodes for Li-ion batteries
• High-accuracy large-scale DFT calculations using localized orbitals in complex electronic systems: the case of graphene–metal interfaces
• Fast anharmonic free energy method with an application to vacancies in ZrC
• Lattice Relaxation in Oxide Heterostructures:LaTiO3/SrTiO3Superlattices
• Enhanced Ferromagnetism of CrI3 Bilayer by Self-Intercalation*
• Ab initiothermal conductivity of thermoelectricMg3Sb2: Evidence for dominant extrinsic effects
• Elastic constants ofβ-eucryptite studied by density functional theory
• High-throughput screening for spin-gapless semiconductors in quaternary Heusler compounds
• Ferromagnetism above 1000 K in a highly cation-ordered double-perovskite insulator Sr3OsO6
• Quasi-Chemical Theory with Cluster Sampling from Ab Initio Molecular Dynamics: Fluoride (F–) Anion Hydration
• Structure and electronic properties of new model dinitride systems: a density-functional study of CN2, SiN2, and GeN2
• Origin of Relaxor Behavior in Barium‐Titanate‐Based Lead‐Free Perovskites
• Silicon-based chalcogenide: Unexpected quantum spin Hall insulator with sizable band gap
• Single-Crystal Permanent Magnets: Extraordinary Magnetic Behavior in theTa-,Cu-, andFe-SubstitutedCeCo5Systems
• Magnetoelectric control of topological phases in graphene
• Self-Consistent Potential Correction for Charged Periodic Systems
• Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: the case of p-type SnSe
• Ultrafast dynamics of gallium vacancy charge states in β−Ga2O3
• MoB 2 : a new multifunctional transition metal diboride monolayer
• Electronic properties and bonding in ZrHx thin films investigated by valence-band x-ray photoelectron spectroscopy
• Multiple unpinned Dirac points in group-Va single-layers with phosphorene structure
• Simple pair-potentials and pseudo-potentials for warm-dense matter applications
• First-principles simulations of liquid Fe-S under Earth’s core conditions
• Similarities and differences between nickelate and cuprate films grown on a SrTiO3 substrate
• Type-II Dirac line node in strained Na3N
• Self-compensation in phosphorus-doped CdTe
• First-principles study of symmetry lowering and polarization inBaTiO3∕SrTiO3superlattices with in-plane expansion
• Influence of isolated and clustered defects on electronic and dielectric properties of wüstite
• Real-space grid implementation of the projector augmented wave method
• Pressure-induced phase transition and band-gap collapse in the wide-band-gap semiconductorInTaO4
• Magnetic Proximity Effect in a van der Waals Moiré Superlattice
• A Physically-informed Graph-based Order Parameter for the Universal Characterization of Atomic Structures
• Direct band gaps in group IV-VI monolayer materials: Binary counterparts of phosphorene
• Shortcomings of meta-GGA functionals when describing magnetism
• Bulk magnetoelectricity in the hexagonal manganites and ferrites
• From X-ray diffraction to molecular simulations: celebrating Professor Angelo Gavezzotti’s contributions to crystal science
• Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study
• Nanoscale hydride formation at dislocations in palladium:Ab initiotheory and inelastic neutron scattering measurements
• Tricritical behavior of the two-dimensional intrinsically ferromagnetic semiconductor CrGeTe3
• Temperature-dependent effective third-order interatomic force constants from first principles
• Physical Origin of the Mechanochemical Coupling at Interfaces
• Exotic behavior and crystal structures of calcium under pressure
• Thermoelectric properties of Bi2Te3 atomic quintuple thin films
• Super-stretchable borophene and its stability under straining
• Evolutionary Crystal Structure Prediction and Novel High-Pressure Phases
• First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres
• Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles
• Theory of thermoelectricity in Mg 3 Sb 2 with an energy- and temperature-dependent relaxation time
• A impessoalidade e a magistratura em Sant'Ana do Livramento
• Moiré metrology of energy landscapes in van der Waals heterostructures
• Stone–Wales defects in hexagonal boron nitride as ultraviolet emitters
• Metamagnetism stabilized giant magnetoelectric coupling in ferroelectric x BaTiO 3 –(1 − x )BiCoO 3 solid solution
• Superstructure-Induced Splitting of Dirac Cones in Silicene
• The structural phases and vibrational properties of Mo 1−x W x Te 2 alloys
• Topological semimetal in honeycomb lattice LnSI
• Optically and Electrically Controllable Adatom Spin–orbital Dynamics in Transition Metal Dichalcogenides
• Role of oxygen vacancy in the spin-state change and magnetic ordering in SrCoO3−δ
• Theoretical unification of hybrid-DFT andDFT + Umethods for the treatment of localized orbitals
• Role of screening in the density functional applied to transition-metal defects in semiconductors
• Moiré-pattern interlayer potentials in van der Waals materials in the random-phase approximation
• Search for ambient superconductivity in the Lu-N-H system
• Angular dependence of Hall effect and magnetoresistance in SrRuO3−SrIrO3 heterostructures
• Infrared-pump electronic-probe of methylammonium lead iodide reveals electronically decoupled organic and inorganic sublattices
• Two-component electronic phase separation in the doped Mott insulator Y 1 − x Ca x TiO 3
• Bottom-up synthesis of multifunctional nanoporous graphene
• Carboneyane: A nodal line topological carbon with sp−sp2 −sp3 chemical bonds
• Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals
• Modeling mechanical relaxation in incommensurate trilayer van der Waals heterostructures
• Metal-insulator and magnetic phase diagram of Ca2RuO4 from auxiliary field quantum Monte Carlo and dynamical mean field theory
• Crossover between silicene and ultra-thin Si atomic layers on Ag(111) surfaces
• Opposing effects of stacking faults and antisite domain boundaries on the conduction band edge in kesterite quaternary semiconductors
• Ab initio description of the Bi2Sr2CaCu2O8+δ electronic structure
• Surface buckling of black phosphorus: Determination, origin, and influence on electronic structure
• Gate tunable giant anisotropic resistance in ultra-thin GaTe
• Two-Dimensional Ferroelectric Tunnel Junction: The Case of Monolayer In:SnSe/SnSe/Sb:SnSe Homostructure
• Topological critical materials of ternary compounds
• Chemical control of orbital polarization in artificially structured transition-metal oxides:La2NiXO6(X=B, Al, Ga, In)from first principles
• Insights into the regularity of the formation of 2D 3d transition metal monocarbides
• Quantum spin Hall effect and topological phase transition in two-dimensional square transition-metal dichalcogenides
• Importance of anisotropic Coulomb interaction inLaMnO3
• First-principles prediction of redox potentials in transition-metal compounds withLDA+U
• Ultra high stiffness and thermal conductivity of graphene like C3N
• Borophene as an anode material for Ca, Mg, Na or Li ion storage: A first-principle study
• Strong thermal transport along polycrystalline transition metal dichalcogenides revealed by multiscale modeling for MoS 2
• Topological phase transition and two-dimensional topological insulators in Ge-based thin films
• Electronic properties of strained Si/Ge core-shell nanowires
• Strain-modulated electronic properties of Ge nanowires: A first-principles study
• Evidence for a large Rashba splitting in PtPb4 from angle-resolved photoemission spectroscopy
• Size Dependence in the Stabilities and Electronic Properties of α-Graphyne and Its Boron Nitride Analogue
• Strain-controlled oxygen vacancy formation and ordering in CaMnO<mml:mrow/>3
• Electronic structure beyond the generalized gradient approximation for Ni2MnGa
• Functional approach to electrodynamics of media
• Shear instability in twisted bilayer graphene
• Superconductivity in SrTiO3: Dielectric Function Method for Non-Parabolic Bands
• Electronic structure and signature of Tomonaga–Luttinger liquid state in epitaxial CoSb1−x nanoribbons
• Two competing soft modes and an unusual phase transition in the stuffed tridymite-type oxideBaAl2O4
• Momentum-Dependent Magnon Lifetime in the Metallic Noncollinear Triangular AntiferromagnetCrB2
• Charge ordering mechanism in silver difluoride
• Insights into the Unusual Semiconducting Behavior in Low-Dimensional Boron
• Clathrate formation in the systems Sr–Cu–Ge and Ba,Sr–Cu–Ge
• Correlation effects on ground-state properties of ternary Heusler alloys: First-principles study
• 2D ferromagnetism at finite temperatures under quantum scrutiny
• Structure and magnetic properties of the S = 3/2 zigzag spin chain antiferromagnet BaCoTe2O7
• Ferromagnetism and giant magnetoresistance in zinc-blende FeAs monolayers embedded in semiconductor structures
• First-principles study of wurtzite InN (0001) and(0001¯)surfaces
• First-principles screening of structural properties of intermetallic compounds on martensitic transformation
• Ab-initio dielectric response function of diamond and other relevant high pressure phases of carbon
• Magnetic ground state of superconductingEu(Fe0.88Ir0.12)2As2: A combined neutron diffraction and first-principles calculation study
• The nucleation and growth of borophene on the Ag (111) surface
• Nonreciprocal second-harmonic generation in few-layer chromium triiodide
• Tomonaga-Luttinger liquid theory for metallic fullurene polymers
• Self‐Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites
• Unusual Directional Dependence of Exchange Energies in GaAs Diluted with Mn: Is the RKKY Description Relevant?
• Trends in ferromagnetism, hole localization, and acceptor level depth for Mn substitution in GaN, GaP, GaAs, and GaSb
• Artificial two-dimensional polar metal at room temperature
• Epitaxial metals for interconnects beyond Cu
• Strain effects in monolayer iron-chalcogenide superconductors
• Two-dimensional multiferroic semiconductors with coexisting ferroelectricity and ferromagnetism
• Defect-induced 4p-magnetism in layered platinum diselenide
• Structural Phase Transitions in SrTiO3 from Deep Potential Molecular Dynamics
• van der Waals Bonded Co/h-BN Contacts to Ultrathin Black Phosphorus Devices
• Substrate-induced cooperative effects in water adsorption from density functional calculations
• Lattice dynamics and structural transition of the hyperhoneycomb iridate β−Li2IrO3 investigated by high-pressure Raman scattering
• Observation of unconventional chiral fermions with long Fermi arcs in CoSi
• Scalable and safe synthetic organic electroreduction inspired by Li-ion battery chemistry
• Graphene Layer Morphology as an Indicator of the Metal Alloy Formation at the Interface
• Autonomous efficient experiment design for materials discovery with Bayesian model averaging
• Pseudo Dirac nodal sphere semimetal
• MnSb2O6: A Polar Magnet with a Chiral Crystal Structure
• Interplay of lattice, electronic, and spin degrees of freedom in detwinned BaFe2As2: A Raman scattering study
• Density Functional Investigations of Defect-Induced Mid-Gap States in Graphane
• Topological crystalline insulator states in the Ca2As family
• Substrate-induced semiconductor-to-metal transition in monolayer WS2
• Superlubricity through graphene multilayers between Ni(111) surfaces
• Epitaxial Synthesis of Blue Phosphorene
• Charge compensation in extremely large magnetoresistance materials LaSb and LaBi revealed by first-principles calculations
• Flat bands near Fermi level of topological line defects on graphite
• Raman scattering investigation of large positive magnetoresistance material WTe2
• Robust valley polarization of helium ion modified atomically thin MoS 2
• Thermoelectric phase diagram of the SrTiO3–SrNbO3 solid solution system
• Modulations in martensitic Heusler alloys originate from nanotwin ordering
• Design Topological Materials by Reinforcement Fine-Tuned Generative Model
• Screened-exchange density functional theory description of the electronic structure and phase stability of the chalcopyrite materialsAgInSe2andAuInSe2
• Oxygen-vacancy tuning of magnetism in SrTi₀₇₅Fe₀₁₂₅Co₀₁₂₅O₃-[delta] perovskite
• Bending-induced extension in two-dimensional crystals
• Tuning the magnetocrystalline anisotropy ofFe3Snby alloying
• Orbital-selective band modifications in a charge-ordered kagome metal LuNb₆Sn₆
• Concerted Metal Cation Desorption and Proton Transfer on Deprotonated Silica Surfaces
• On the nature of the (de)coupling of the magnetostructural transition in Er5Si4
• Defect identification based on first-principles calculations for deep level transient spectroscopy
• Spin-filtering effect in the transport through a single-molecule magnet Mn12 bridged between metallic electrodes
• Effect of interfacial Cr on magnetoelectricity ofFe2/CrO2/BaTiO3(001)
• Magnetism-Enhanced Strong Electron-Phonon Coupling in Infinite-Layer Nickelate
• Al4SiC4 wurtzite crystal: Structural, optoelectronic, elastic, and piezoelectric properties
• Pressure-tuned spin chains in brochantite, Cu₄SO₄(OH)₆
• Electrically switchable hidden spin polarization in antiferroelectric crystals
• Ideal antiferroelectricity with large digital electrostrain in PbZrO3 epitaxial thin films
• Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
• Giant pressure-induced volume collapse in the pyrite mineral MnS 2
• Asymmetry of radiation damage properties in Al–Ti nanolayers
• Designing meaningful density functional theory calculations in materials science—a primer
• Construction and application of multi-element EAM potential (Ni–Al–Re) inγ/γ′ Ni-based single crystal superalloys
• A Damped Subspace Splitting Algorithm for Constrained Density Functional Theory
• Predicting the spin-lattice order of frustrated systems from first principles
• One-dimensional Dirac modes in the core of a pentagonal topological crystalline insulator nanowire
• Emergent Surface Altermagnetism
• Fully First-Principles Approach in Studying Topological Magnons
• Antiferromagnetic Phases in Zr-Fe-Ge Kagome Systems
• First-principles description of van der Waals bonded spin-polarized systems using the vdW-DF+U method: Application to solid oxygen at low pressure
• Fine-Tuning Small Language Models for Reliable VASP INCAR Generation
• Thermodynamic stabilities of ternary metal borides: Anab initioguide for synthesizing layered superconductors
• Monolayer MoS<mml:mrow/>2: Trigonal warping, theΓvalley, and spin-orbit coupling effects
• Electronic properties of topological insulator candidate CaAgAs
• Work function and surface stability of tungsten-based thermionic electron emission cathodes
• Single-Device VOC Fingerprinting via Polarization-Selective Anisotropic BeS-Clad Silicon Microring Resonator
• Reconstructions and Dynamics of β-Lithium Thiophosphate Surfaces
• Crystal nucleation and growth in high-entropy alloys revealed by atomic electron tomography
• Energy-resolved tip-orbital fingerprint in scanning tunneling spectroscopy based on the revised Chen's derivative rule
• Nontrivial Berry phase in magnetic BaMnSb 2 semimetal
• Optimization of self-interstitial clusters in 3C-SiC with genetic algorithm
• Functionality-Directed Screening of Pb-Free Hybrid Organic–Inorganic Perovskites with Desired Intrinsic Photovoltaic Functionalities
• Interplay between multipolar spin interactions, Jahn-Teller effect, and electronic correlation in a Jeff=32 insulator
• Hund's physics and the magnetic ground state ofCrOX(X=Cl,<mml:mspace width="0.16em"/>Br)
• Identifying high performance spectrally-stable quantum defects in diamond
• Emergent Magnetic Structures at the 2D Limit of the Altermagnet MnTe
• Aqueous proton transfer across single-layer graphene
• Pressure-Induced Topological Phase Transitions in CdGeSb2 and CdSnSb2
• Functionalization of silicon surface by thiadiazole molecule: A DFT study
• Inversion symmetry breaking induced triply degenerate points in orderly arranged PtSeTe family materials
• Accurate Machine Learning Interatomic Potentials for Polyacene Molecular Crystals: Application to Single Molecule Host-Guest Systems
• Influence of a Xenon interlayer on dissociative electron attachment to deuterated methane on a platinum substrate
• Inducing skyrmions in ultrathin Fe films by hydrogen exposure
• Interface engineering of quantum Hall effects in digital transition metal oxide heterostructures
• Possible interaction-driven topological phases in (111) bilayers of LaNiO<mml:mrow/>3
• X-ray free-electron laser observation of giant and anisotropic magnetostriction in β-O₂ at 110 Tesla
• Nanoscale Dielectric Capacitors Composed of Graphene and Boron Nitride Layers: A First-Principles Study of High Capacitance at Nanoscale
• Electronic states of disordered grain boundaries in graphene prepared by chemical vapor deposition
• Electronic origin of the anomalous segregation behavior of Cr in Fe-rich Fe-Cr alloys
• Effect of surface hydrogen on the anomalous surface segregation behavior of Cr in Fe-rich Fe-Cr alloys
• Modification of electronic structure, magnetic structure, and topological phase of bismuthene by point defects
• Stable magnesium peroxide at high pressure
• Femtosecond-laser-driven molecular dynamics on surfaces: Photodesorption of molecular oxygen from Ag(110)
• Termination-dependent electronic and magnetic properties of ultrathinSrRuO3(111) films onSrTiO3
• Theoretical and experimental search for ZnSb-based thermoelectric materials
• Insights into Nb2C and Nb2CO2 as high-performance anodes for sodium- and lithium-ion batteries: An ab initio investigation
• Three-dimensional imaging of individual carbon atoms
• A Novel Graphyne-Like Carbon Allotrope: 2D Dewar-Anthracyne
• First-principles study of spontaneous polarization in multiferroicBiFeO3
• Weak ferromagnetism and magnetoelectric coupling in bismuth ferrite
• Coexistence of topologically trivial and non-trivial Yu-Shiba-Rusinov bands in magnetic atomic chains on a superconductor
• Self-trapped holes and acceptor impurities in orthorhombic Ga2O3
• Ultrahigh room-temperature hole conductivity in a perovskite cuprate with vanishing electron-correlation
• Phonon fluctuation diagnostics: Origin of charge order in AV₃Sb₅ kagome metals
• Spin Qubit Properties of the Boron-Vacancy/Carbon Defect in the Two-Dimensional Hexagonal Boron Nitride
• Enhanced electrocatalytic oxygen evolution activity in geometrically designed SrRuO3 thin films
• Unveiling giant hidden Rashba effects in two-dimensional Si2Bi2
• Crystal chemistry and ab initio prediction of ultrahard rhombohedral B2N2 and BC2N
• Control of the Magnetism and Magnetic Anisotropy of a Single-Molecule Magnet with an Electric Field
• Band offsets of semiconductor heterostructures: A hybrid density functional study
• Effect of cobalt content on the electrochemical properties and structural stability of NCA type cathode materials
• Atomically Resolved Observation of Continuous Interfaces between an As-Grown MoS2 Monolayer and a WS2/MoS2 Heterobilayer on SiO2
• Intrinsic defect properties in halide double perovskites for optoelectronic applications
• Controlling Dzyaloshinskii-Moriya Interaction via Chirality Dependent Atomic-Layer Stacking, Insulator Capping and Electric Field
• Hydrogen as a source of flux noise in SQUIDs
• Spectral Similarity Masks Structural Diversity at Hydrophobic Water Interfaces
• Magnetic polaron formation in EuZn₂P₂
• Neural network potential from bispectrum components: A case study on crystalline silicon
• Quantum Electronic Transport of Topological Surface States in β-Ag2Se Nanowire
• High-temperature neutron diffraction and first-principles study of temperature-dependent crystal structures and atomic vibrations in Ti3AlC2, Ti2AlC, and Ti5Al2C3
• Electronic structure of III-V zinc-blende semiconductors from first principles
• Phonon properties and unconventional heat transfer in quasi-2D Bi₂O₂Se crystal
• Phase separation inLixFePO4induced by correlation effects
• Magnetoresistance and Shubnikov-de Haas oscillation in YSb
• Cu-Sb dumbbell arrangement in the spin-orbital liquid candidate Ba3CuSb2O9
• Data-Driven Molecular Dynamics and TEM Analysis of Crystal Growth and Hydrogen Sensing in Pt-Functionalized Graphene Chemiresistive Sensors
• Machine‐Learning Clustering Technique Applied to Powder X‐Ray Diffraction Patterns to Distinguish Compositions of ThMn12‐Type Alloys
• Ab Initio Search of Polymer Crystals with High Thermal Conductivity

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