Special points for Brillouin-zone integrations

1976/06/15 by Hendrik J. Monkhorst, James D. Pack, J.D. Pack · 1,023 citations
Engineering · Physics and Astronomy · #Photonic and Optical Devices #Quantum optics and atomic interactions #Spectroscopy and Quantum Chemical Studies

paper · doi:10.1103/physrevb.13.5188

openalex publication_date 1976/06/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01

Abstract

A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone or over specified portions thereof. This method also has applications in spectral and density-of-state calculations. The relationships to the Chadi-Cohen and Gilat-Raubenheimer methods are indicated.

Cited by

• Tailoring the Frequency-Dependent Optical Response of Hematite through Mono- and Co-Doping: A First-Principles Study
• A DFT and Machine Learning-Assisted Study on the Lattice Thermal Conductivity of LiCdSb for Thermoelectric Applications
• Machine-Learning Potentials for sodium-potassium chloride mixtures: Predicting thermophysical properties and phase behavior of multicomponent salts
• Interplay between electronic and phononic energy dissipation channels in the adsorption of CO on Cu(110)
• CO₂ Dissociative Sticking on Cu(110)
• Towards predictive atomistic simulations of SiC crystal growth
• Electronic and magnetic properties of the NdNiO₂/SrTiO₃ thin films
• Anisotropic electron-phonon coupling and chiral phonons in van der Waals room temperature ferromagnet Fe₅GeTe₂
• Topological character of the antiferromagnetic EuMg₂Bi₂
• Degenerate monolayer Ising superconductors via chiral-achiral molecule intercalation
• Probing the intermediate state of type-I superconductor SnAs using Muon Spin Spectroscopy
• How accurate are foundational machine learning interatomic potentials for heterogeneous catalysis?
• Pressure-Induced Changes in Structure, Magnetic Order and Development of Superconductivity in the Ferromagnetic Topological Insulator MnBi8Te13
• Accelerating High-Throughput Catalyst Screening by Direct Generation of Equilibrium Adsorption Structures
• Quadrene: A Novel Quasi-2D Carbon Allotrope with High Carrier Mobility
• Kagome Topology in Two-Dimensional Noble-Metal Monolayers
• Acoustic phonon softening and lattice instability driven by on-site f-d hybridization in CeCoSi
• Machine Learning-Guided Discovery of Kagome Superconductors YRu3B2 and LuRu3B2
• Computational discovery of ferromagnetic AT6X6 kagome compounds
• Intense-Laser Nondipole-Induced Symmetry Breaking in Solids
• To crack, or not to crack: How hydrogen favors crack propagation in iron at the atomic scale
• Thermoelectric properties of SbXY (X = Se, Te; Y = Br, I) Janus layers
• Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets
• Disorder mediated fully compensated ferrimagnetic spin-gapless semiconducting behaviour in Cr3Al Heusler alloy
• Matrix-free algorithms for fast ab initio calculations on distributed CPU architectures using finite-element discretization
• Nonequilibrium Photocarrier and Phonon Dynamics from First Principles: a Unified Treatment of Carrier-Carrier, Carrier-Phonon, and Phonon-Phonon Scattering
• Probing Anharmonic Lattice Dynamics and Thermal Transport in Layered Perovskite LiYTiO4 Anode
• Radiation resistance of refractory high-entropy alloys
• Suppression of stripe-ordered structural phases in monolayer IrTe₂ by a gold substrate
• Tuning the Electronic States of Bi2Se3 Films with Large Spin-Orbit Interaction Using Molecular Heterojunctions
• Tetragonal Fe2O: the stable iron oxide at Earth's core conditions
• Origin of Bright Quantum Emissions with High Debye-Waller factor in Silicon Nitride
• Modeling high-order harmonic generation in quantum dots using a real-space tight-binding approach
• Exploring novel two-dimensional penta-XY2 (X = C, Si; Y = C, N, P) monolayers: Promising candidates for optoelectronic applications
• Mechanisms for the Formation of Active Sites in Single-Atom Alloys
• Symmetry-Breaking Phenomena in MnPS3/TMDC Heterostructures: Non-relativistic Spin Splitting, Altermagnetism and Spin-Valley Effects
• Lattice-Distortion-Mediated Proton Pairing and Trapping in Solid State Oxides
• Coupled Structural and Electronic Requirements in Alpha-FASnI3 Imposed by the Sn(II) Lone Pair
• Chiral phonons in metal-organic frameworks as quantum sensors for the direct detection of dark matter
• Pseudopotentials for Orbital-Free DFT: Capturing Nonlocality and Correcting Functional Approximants
• Hexagonal polymorphism induced structural disorder and dielectric anomalies of Ca/Mn modified BaTiO3
• Hyperbolic Dispersion and Low-Frequency Plasmons in Electrides
• Antagonistic impact of thermal expansion and phonon anharmonicity on the phonon-limited resistivity of elemental metals from first principles
• Tungsten doping-induced phase transition in CVD-grown MoS2 bilayers
• Prediction of atomic H adsorption energies in metalloid doped MSSe (M = Mo/W) Janus layers: A combined DFT and machine learning study
• Effects of high-order Van Hove singularities on exciton and trion energy dispersions
• First Principles study of Photocatalytic Water Splitting in BO Monolayer: Effect of Strain and Surface Functionalization
• Unraveling the Surface Stability and Chemical Reactivity of Aza-Triphenylene Monolayer under O₂ and H₂O Exposure
• Van-der-Waals exchange-correlation functionals and their high pressure and warm dense matter applications
• Theoretical study of orbital torque: Dependence on ferromagnet species and nonmagnetic layer thickness
• Stability, electronic disruption, and anisotropic superconductivity of hydrogenated trilayer metal tetraborides (MB₄H; M=Be, Mg, Ca, Al)
• Lorentz Skew Scattering Nonreciprocal Magneto-Transport
• Outstanding figure of merit at high temperature for DFT-based predicted double perovskite oxides, Ba2GaXO6 (X = V, Nb, Ta)
• Robust structural superlubricity of twisted graphene bilayer and domain walls between commensurate moiré pattern domains from first-principles calculations
• Hydrogen site-dependent physical properties of hydrous magnesium silicates: implications for water storage and transport in the mantle transition zone
• Influence of Hydrogen-Incorporation on the Bulk Electronic Structure and Chemical Bonding in Palladium
• Ambient-Induced Selenium Segregation and Nanoparticle Formation in 2H-HfSe2: An Experimental and Theoretical Study
• Photoinduced Electronic Band Dynamics and Defect-mediated Surface Potential Evolution in PdSe₂
• Computational Study of Water Adsorption and Dissociative Mechanisms Impacting g-C3N4's Optical and Electronic Properties
• Giant Bulk-Rashba Splitting in Polar Topological Insulator BiSbTeSe₂
• Complexes of DOTAM with d 10 Divalent Metal Ions: X-ray Diffraction and NMR Studies in Solution and the Solid State
• First principles band structure of interacting phosphorus and boron/aluminum δ -doped layers in silicon
• Flat bands in ultra-wide gap two-dimensional germanium dioxide
• Carbon defects enhanced TEMPO redox cycles for high-efficiency urotropine electrosynthesis
• Structure and stability of 7:3 rare earth oxide-phosphates: a combined ab initio and experimental study
• Normal Dirac Semimetal Phase and Zeeman-Induced Topological Fermi Arc in PtSr5
• Nonlinear phononic slidetronics
• Highly Tunable Phonon Polaritons via Metal Intercalation
• High Pressure Superconducting transition in Dihydride BiH₂ with Bismuth Open-Channel Framework
• 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
• First-principles calculation of electronic and topological properties of low-dimensional tellurium
• Stability Criteria and Optoelectronic Properties of Mg3ZBr3 (Z = As, Sb, Bi) Perovskites for Evaluating the Performance in PIN Photo Diode
• Persistence of Layer-Tolerant Defect Levels in ReS2
• 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
• Stabilization of sliding ferroelectricity through exciton condensation
• Quantum Spin Singlet and Classical Néel-Ordered Ground States in MoX3 (X = I, Br) Spin-3/2 Dimerized Antiferromagnetic Chain Crystals
• Emergent Hierarchy in Localized States of Organic Quantum Chains
• -Quantum Effects or Theoretical Artifacts? A Computational Reanalysis of Hydrogen's High-Pressure Phase Stability and Properties
• Thermal and Electrical Conductivities of Aluminum Up to 1000 eV: A First-Principles Prediction
• High‐Performance Second‐Harmonic Generation in Hybrid Ge Perovskite Ferroelectrics Enabled by Confinement Engineering
• Insights into the OER, ORR, and HER Activity of a New MXene-Family SnSiGeN4 Photocatalyst for Water Splitting: A First-Principles Study
• Hot-carrier generation in bimetallic Janus nanoparticles
• A density functional theory investigation of ammonia oxidation pathways on nickel oxide
• General expression for the energy and the equation of state for polycrystalline solids
• NMR Crystallographic Journey from Light to Heavy Atoms of Mercury(II)-DOTAM Complexes and Extraction of Related Structural Parameters
• Exploring the Physical Properties, Hydrogen Storage Capacity and Thermal Barrier Performance of LaMg2H7: A First-Principles Investigation
• Pyrite–bismuth telluride heterojunction for hybrid electromagnetic-to-thermoelectric energy harvesting
• Investigation of the Effect of Thermal-Induced Atomic Motion on the Conductance of Copper Thin Films
• Strain Effects on Electronic Properties of Cobalt-Based Coordination Nanosheets
• The role of stacking and strain in mean-field magnetic moments of multilayer graphene
• The diffusion-driven orthorhombic to tetragonal transition in YBa₂Cu₃O₇ derived with a machine learning interatomic potential
• Demagnetization-Driven Nanoscale Chirality-Selective Thermal Switch
• Effect of Tube Radius on the Adsorption of Chlorothalonil on Single-Walled Carbon and Boron Nitride Nanotube Surfaces: A Theoretical Study for Environmental Remediation
• Reversible single crystal photochemistry and spin state switching in a metal-cyanide complex
• Understanding water behaviour on 2D material interfaces through single-molecule motion on h-BN and graphene
• DFT prediction of new o-MAX phases: Mo2A2AlC3 (A = Zr, Nb, Ta) for next-generation thermal barrier coatings
• Selective nonthermal melting in phlogopite under ultrafast energy deposition
• Nano-Space Confinement Drives Rational Closed Pore Design in Hard Carbons for High-Capacity and High-Rate Sodium Storage
• Reversible phase transition of indium hydroxide for giant mechanical energy storage
• Modeling the Equilibrium Vacancy Concentration in Multi-Principal Element Alloys from First-Principles
• Scalable Foundation Interatomic Potentials via Message-Passing Pruning and Graph Partitioning
• Electron Channeling Contrast Imaging of Ferroelastic Domains
• Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Dataset Generation for Training Machine-Learned Interatomic Potentials
• Thermodynamic assessment of the Li, Na, K, Cs | F, I reciprocal salt for MSR applications
• Stability and Structure of Binary Metal Hydrides under Pressure, Electrochemical Potential and Combined Pressure-Electrochemistry
• Unveiling the magnetic behavior of C_\rm3N_\rm4 2D material by defect creation, defect passivation, and transition metal adsorption
• Type-II Band Alignment in the β-Ga₂O₃/Rutile GeO₂ Heterojunction toward Solar-Blind Photodetection: A first-principles study
• Phase Stability and Superconductivity in Hydrogenated and Lithiated Janus GaXS2 (X = Ga, In) Monolayers
• Theoretical prediction of Structural Stability and Superconductivity in Janus Ti2CSH MXene
• Ab initio investigation on structural stability and phonon-mediated superconductivity in 2D-hydrogenated M2X (M= Mo, V, Zr; X=C, N) MXene monolayer
• Drumhead Surface States of Rhombohedral Graphite with Near Ideal Quantum Geometry Condition
• Hydrogen Chemisorption and Current-Induced Spin Polarization on NbP
• Entropy-Modulated Oxide–Metal Catalyst Architectures for Direct Ammonia Protonic Ceramic Fuel Cells
• Pisiform Homojunction with Energy Band Bending Induced via Co-Implantation Design Enabling Fast-Charging Sodium-Sulfur Battery
• Achieving Wide-Temperature-Range Physical and Chemical Hydrogen Sorption in a Structural Optimized Mg/N-Doped Porous Carbon Nanocomposite
• Extended coupled-cluster approach to twisted graphene layers
• Nanoscale Strain Evolution and Grain Boundary-Mediated Defect Sink Behavior in Irradiated SiC: Insights from N-PED and DFT
• Trends in the electronic structure of borophene polymorphs
• Spin-Axis Dynamic Locking
• Nonadiabatic H-Atom Scattering Channels on Ge(111) Elucidated by the Hierarchical Equations of Motion
• Prediction of Li3Fe8B8 compound with rapid one-dimensional ion diffusion channels
• Phonon polariton Hall effect
• Crystal Growth, Band Structure, Magnetism and Electrochemical Properties of Hexavalent Strontium Ruthenium Oxyhydroxide
• Efficient All-Electron Periodic Fourier-Transformed Coulomb Method
• Towards a deeper fundamental understanding of (Al,Sc)N ferroelectric nitrides
• Density Functional Theory Analysis of Na3AgO: Assessing its Viability as a Sustainable Material for Solar Energy Applications
• Phonon-assisted photoluminescence of bilayer MoS₂ from first principles
• Thermal Conductivity Limits of MoS₂ and MoSe₂: Revisiting High-Order Anharmonic Lattice Dynamics with Machine Learning Potentials
• From Glaphene to Glaphynes: A Hybridization of 2D Silica Glass and Graphynes
• Understanding oxide surface stability: Theoretical insights from silver chromate
• Origin of Anomalous Size Effects in Ferroelectric Hafnia Thin Films
• Data Set associated with the publication 'Signatures of Chiral Phonons in MnPS3 from first principles'
• Efficient Neutral Nitrate-to-Ammonia Electrosynthesis Using Synergistic Ru-Based Nanoalloys on Nitrogen-Doped Carbon
• Effects of training machine-learning potentials for radiation damage simulations using different pseudopotentials
• Magnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles Study
• Intrinsic disorder in the candidate quantum spin ice Pr₂Zr₂O₇
• On the Electronic, Mechanical and Optical Properties of Superhard Cross-Linked Carbon Nanotubes (Tubulanes)
• Bilateral Hydrogenation Realizes High-Temperature Quantum Anomalous Hall Insulator in 2D Cr₂Ge₂Te₆
• Comprehensive Structure Exploration and Thermodynamics of Heteroatom Doped Graphene Superstructures
• Magnetostriction as the origin of the magnetodielectric effect in La2CoMnO6
• Magnetic behavior of 5d¹ Re-based double perovskite Sr₂ZnReO₆
• Experimental electronic structure of the mineral superconductor covellite CuS
• Pressure-Induced Mechanical Instabilities in Cubic SiC: Structural and Electronic Properties
• Ultrafast anisotropic exciton transport in phosphorene
• Electrode Potential Dependent Differential Capacitance in Electrocatalysis: a Novel, Ab Initio Computational Approach
• 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
• Exploring the signature of two ferromagnetic states and goniopolarity in LaCrGe3 through Hall effect
• 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
• Nanoscale mechanics and ultralow Friction of natural 2D silicates: Biotite and Rhodonite
• Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys
• Investigating the Electrical Transport Properties and Electronic Structure of Zr2CuSb3
• Three-Dimensional Continuous Multi-Walled Carbon Nanotubes Network-Toughened Diamond Composite
• Re-Engineering Hematite: Synergistic Co-Doping Routes to Efficient Solar Water Splitting
• An accurate DFT-1/2 approach for shallow defect states: Efficient calculation of donor binding energies in silicon
• Cutting edge(s): towards realistic modelling of MXene flakes
• Modeling oxygen-void interactions in uranium nitride
• Photoinduced Frustration Modulation in κ-type Quantum Spin Liquid Candidates
• A Haldane-Anderson Hamiltonian Model for Hyperthermal Hydrogen Scattering from a Semiconductor Surface
• Edge-state competition in a 2D topological insulator-semiconductor heterostructure
• Structural contribution to light-induced gap suppression in Ta₂NiSe₅
• Evidence for Bose liquid from anomalous shot noise in nanojunctions of bad metal beta-Ta
• Geometrical, electronic and mechanical properties of a new perovskite solid-state lithium-ion electrolyte Li3/8Sr7/16Ta3/4Hf1/4O3: A first-principles study
• Tunable optical emissions of Eu3+ ions enabled by pressure-driven phase transition in ZnO
• Modelling silicate mineral interfaces for carbon dioxide sequestration: structure and stability of orthoenstatite surfaces
• Efficient harvesting of electricity, aromatic aldehydes and H 2 from lignin over nanoflower-like cobalt-based bifunctional electrocatalysts
• Controlled Growth of Bronze Telluride for Scalable Thermoelectric Energy Harvesting
• The alloying of first-principles calculations with quasiparticle methodologies for the converged solution of the quantum many-electron states in the correlated compound Iron monoxide
• Tunable Interfacial Thermal Conductance in Graphene/Germanene van der Waals Heterostructure using an Optimized Interlayer Potential
• Lattice vacancy migration barriers in Fe-Ni alloys, and an indication as to why Ni atoms diffuse slowly: A first-principles study
• Electrical and structural properties of pure and dysprosium doped Na_0.5Bi_0.5TiO₃ system: DFT and Monte Carlo simulation
• Long Duration Persistent Photocurrent in 3 nm Thin Doped Indium Oxide for Integrated Light Sensing and In‐Sensor Neuromorphic Computation
• RAFFLE: active learning accelerated interface structure prediction
• Intrinsic Layer-Dependent Surface Energy and Exfoliation Energy of van der Waals Materials
• A comparative study of the high-pressure structural stability of zirconolite materials for nuclear waste immobilisation
• Model Accuracy and Data Heterogeneity Shape Uncertainty Quantification in Machine Learning Interatomic Potentials
• An Analytic Model to Determine the Interstitial-Solute Energetics and Underlying Mechanism in Refractory High-Entropy Alloys
• Open Molecular Crystals 2025 (OMC25) Dataset and Models
• Quantum Computation of Electronic Structure with Projector Augmented-Wave Method and Plane Wave Basis Set
• First-principles study of 3d transition metal atom adsorption onto graphene: the role of the extended line defect
• External magnetic field suppression of carbon diffusion in iron
• Persistent spin textures, altermagnetism and charge-to-spin conversion in metallic chiral crystals TM₃X₆
• Origin of the phase change from pyrochlore to perovskite-like layered structure and a new lead free ferroelectric
• Ultralow thermal conductivity via weak interactions in PbSe/PbTe monolayer heterostructure for thermoelectric design
• Revealing Atomic-Scale Switching Pathways in van der Waals Ferroelectrics
• Tight Binding Parametrization of Few-layer Black Phosphorus from First-Principles Calculations
• 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
• Effects of atoms and molecules adsorption on electronic and magnetic properties of s-triazine with embedded Fe atom: DFT investigations
• Time-dependent density-matrix functional theory for trion excitations: application to monolayer MoS2
• Structural and Vibrational Properties of the TiOPc monolayer on Ag(111)
• 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
• 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
• Sub-nm2 ferroelectric domains via charged 180 degree walls in ZrO2
• 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
• Exploring the functional properties of diamond-like quaternary compound Li₂ZnGeS₄ for potential energy applications: A theoretical approach
• Orbital-resolved single atom magnetism measured with X-ray absorption spectroscopy
• Polarisation and Temperature Dependence of Er³⁺:CaWO₄ -- Towards a Solid-State Rare-Earth Ion-Doped Quantum Memory
• Superconductivity in SrB3C3 clathrate
• Dopants Promoting Ferroelectricity in Hafnia: Insights From A Comprehensive Chemical Space Exploration
• Lattice Energy Partitions in Crystals of Flexible Molecules and the 40% Limit
• MAX Phase Zr2SeC and Its Thermal Conduction Behavior
• Barocaloric thermal batteries
• Probing the band structure of the strongly correlated antiferromagnet NiPS3 across its phase transition
• The Hidden Rules of Bendable Crystals: Quantifying the Energetics of Plastic Deformation at the Molecular Level
• Charge compensation, structural response, and dopant distribution in Eu3+-doped hydroxyapatite: A density functional theory study
• Designing Efficient Metal Contacts to Two-Dimensional Semiconductors MoSi₂N₄ and WSi₂N₄ Monolayers
• Effective interaction model for coupled magnetism and phase stability in bcc Fe-Co systems
• Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) of zwitterionic organic HCl salts
• Valley polarization generated in 3-dimensional group-IV monochalcogenids
• NMR Crystallographic Investigation Coupled with Molecular Dynamics Simulations Reveals the Nature of Disorder in Chlorpromazine Hydrochloride Solvatomorphs
• Recurrent Neural Network-based Model for Accelerated Trajectory Analysis in AIMD Simulations
• Diverse electronic and magnetic properties of CrS2 enabling novel strain-controlled 2D lateral heterostructure spintronic devices
• Hydrogen storage in pillared Li-dispersed boron carbide nanotubes
• 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
• High-T_{\rm c} Ag_xBC and Cu_xBC superconductors accessible via topochemical reactions
• First-principles evaluation of the structural, electronic, optical, and thermodynamic properties of LiSnI ₃ perovskite
• Spatiotemporal Order and Parametric Instabilities from First-Principles
• Largely enhanced photogalvanic effects in the phosphorene photodetector by strain-increased device asymmetry
• Atomistic theory for predicting the binary metallic glass formation
• Improving structure search with hyperspatial optimization and TETRIS seeding
• Effect of Group-V Impurities on the Electronic Properties of Germanium Detectors: An Insight from First-Principles Calculations
• Hydrogen modes in KH₂PO₄ under pressure from ab initio calculation and inelastic neutron scattering
• Revisiting the Impact of Single-Vacancy Defects on Electronic Properties of Graphene
• Coupling of magnetic and lattice collective excitations in the 2D van der Waals antiferromagnet FePS₃
• Altermagnetism and Weak Magnetism in the Insulating Distorted Perovskite Antiferromagnet NaOsO₃
• Ti based half Heusler compounds: A new on the screen with robustic thermoelectric performance
• Iron spin crossover and its influence on post-perovskite transitions in MgSiO₃ and MgGeO₃
• Tuning the nonlinear optical properties of SnO 2 –rGO nanocomposites: exploration using conventional Z-scan and thermal lensing models
• Unveiling two-dimensional electron systems on ultra-wide bandgap semiconductor \mathrmβ-Ga₂O₃
• C3N: a Two Dimensional Semiconductor Material with High stiffness,Superior Stability and Bending Poisson's Effect
• Electrochemically chlorinated graphene for ultrafast NO 2 detection at room temperature
• Structure determination of flat honeycomb Bi grown on Ag(111)
• Towards atomic-scale smooth surface manufacturing of β-Ga2O3 via highly efficient atmospheric plasma etching
• Phase Boundaries, Isotope Effect and Superconductivity of Lithium Under Hydrostatic Conditions
• One-for-multiple substitution in solid solutions
• Theoretical study of phase transitions in Sb2S3, Bi2S3 and Sb2Se3 under compression
• Thermodynamics of Lithium Stripping and Limits for Fast Discharge in Lithium Metal Batteries
• Elastic, thermodynamic, electronic and optical properties of recently discovered transition metal boride NbRuB superconductors: an ab-initio investigation
• Prediction of structural stability and explosive performance of N-rich Mo–N compounds under high pressures
• Density Functional study on the transesterification of triacetin assisted by cooperative weak interactions via a gold heterogeneous catalyst: Insights into Biodiesel production mechanisms
• Methane hydrate under high pressure
• Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients
• The intricate relationship between the cooling rate, atomic structure, and mechanical properties of the refractory metal Ta
• First principles investigation of thermal conductivity in Magnesium Selenide(MgSe) with different crystalline phase
• Imaging the indirect-to-direct band-gap crossover in PbI2
• Full ab initio atomistic approach for morphology prediction of hetero-integrated crystals: A confrontation with experiments
• High energy storage capacity and mechanical resistance of SiC nanowires with adsorbed Li atoms as anodic materials for rechargeable batteries
• Newly synthesized MAX phase Zr2SeC: DFT insights into physical properties towards possible applications
• Strain-tunable band gap of a monolayer graphene analogue of ZnS monolayer
• Comment on A Dirac-semimetal two-dimensional BeN4: Thickness-dependent electronic and optical properties [Appl. Phys. Lett. 118, 203103 (2021)]
• Solution ALD of (CH 3 NH 3 )(PbI 3 ) Perovskite Thin Films Yields Functional Quality and Stability Superior to Classical Processing
• Magnetochemical coupling effects on thermodynamics, point-defect formation and diffusion in Fe-Ni alloys: a theoretical study
• Ultra-low lattice thermal conductivity of MgPb₂Te -- A first principles study
• DLPNO-MP2 with Periodic Boundary Conditions
• DLPNO-MP2 for Periodic Systems using Megacell Embedding
• Strain-induced exciton mobility in layered WS2 from first principles
• Aluminum oxide coatings on Co-rich cathodes and interactions with organic electrolyte
• Magnetic-field-induced enhanced electrochemical energy storage performance of nickel cobalt phosphide
• Fermi Surface Reconstruction and Anisotropic Linear Magnetoresistance in the Charge Density Wave Topological Semimetal TaTe4
• Superlubricity of Borophene: Tribological Properties in Comparison to hBN
• First-principles analysis of the effect of magnetic states on the oxygen vacancy formation energy in doped La_0.5Sr_0.5CoO₃ perovskite
• Origin of insulating-like behavior of Bi₂Sr₂CaCu₂O_8+x under pressure: A first-principles study
• Unconventional Magnetism, Sliding Ferroelectricity, and Magneto-Optical Kerr Effects in a Multiferroic Bilayer
• High-Curie-temperature ferrimagnetism and ferroelectricity in Bi2FeMoO6
• Revisiting the configurations of hydrogen impurities in SrTiO3: Insights from first-principles local vibration mode calculations
• First-principles study, fabrication and characterization of (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramic
• Ordered-to-disordered transfer learning with graph neural networks for formation-energy and HOMO-LUMO gap prediction in high-entropy perovskite oxides
• First-principles carrier mobility and optical absorption of strained ZnO with self-consistent Hubbard interactions
• Impact Ionization in β-Ga₂O₃
• Photocatalytic intermolecular hydrogen transfer in hydrogenative cyclization of levulinic acid to γ-valerolactone over single-atom Pt/GFs
• Multiscale Modeling of Vacancy-Cluster Interactions and Solute Clustering Kinetics in Multicomponent Alloys
• MEAM parameterization for cyclic and tensile deformations of Gold-Silver core-shell systems
• Modulating Curie Temperature and Magnetic Anisotropy in Nanoscale Layered Cr₂Te₃ Films: Implications for Room-Temperature Spintronics
• Pressure-induced band gap energy increase in crystalline lactose
• Optimal boron-doped graphene substrate for glucose Raman signal enhancement
• Spin-Orbit and Strain Induced Modification in Electrical Properties of Monolayer InSb
• 2D MoSe2 as a Promising Chemo-resistive Sensor for N2O Detection: A DFT Approach
• 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
• Tailoring hard magnetic properties of Fe2MnSn Heusler alloy via interstitial modification: A first-principles approach
• Calculations of point defects in the layered MX2 (M=Mo, W; X=S, Te): Substitution by the groups III, V and VII elements
• Kinetic Processes and surfactant design of Group I elements on CZTS (1-1-2-) surface
• Diffusion of acceptor dopants in monoclinic β-Ga₂O₃
• Density-functional study of oxygen adsorption on Mo(112)
• Light-induced spin-polarized desorption of Rb atoms from Co surfaces
• Homotopy continuation method for solving Dyson equation fully self-consistently: theory and application to NdNiO2
• Topological Electronic and phononic chiral edge states in SiTc Crystal
• Quantitative nanometer-scale characterization of densification in fused silica via s-SNOM
• Strain-tunable energy band parameters of graphene-like GaN
• Structure Sensitivity of Pd Facets for Enhanced Electrochemical Nitrate Reduction to Ammonia
• Electronic conduction in copper-graphene composites with functional impurities
• High Temperature Quantum Emission from Covalently Functionalized van der Waals Heterostructures
• Targeted Chemical Looping Materials Discovery by an Inverse Design
• Air Stable and Layer Dependent Ferromagnetism in Atomically Thin van der Waals CrPS₄
• 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)
• (CN 4 H 7 ) 2 SO 4 ·H 2 O: high-performance metal-free ultraviolet birefringent crystal with KBBF-like configuration
• Structure sensitivity of the electrochemical hydrogenation of cis , cis -muconic acid to hexenedioic acid and adipic acid
• Benchmarking of Oxygen Adsorption using TPD Spectroscopy for Accurate DFT Prediction of ORR on Anatase Titanium Dioxide (101)
• Electron doping of the layered nickelate La₄Ni₃O₁₀ by aluminum substitution: A combined experimental and DFT study
• Two-dimensional square lattice polonium stabilized by the spin-orbit coupling
• Optimized auxiliary functions for robust mitigation of finite-size errors in periodic hybrid density functional theory
• First-Principles Calculations of Glycine Formation on Cu(110) Surface
• Single-Crystal NMR for 17O in Alanine Enantiomers
• Compositional phase stability in medium-entropy and high-entropy Cantor-Wu alloys from an ab initio all-electron Landau-type theory and atomistic modeling
• Strain-Controlled Magnetic Ordering in 2D Carbon Metamaterials
• Fundamentals of the metal contact to p-type GaN: new multilayer design
• High-pressure cupric oxide: a room-temperature multiferroic
• Dynamic buckling of Si tetramers on the Si(111)-7x7
• 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
• Theoretical and Experimental Study of LiBH4-LiBr Phase Diagram
• On the ambient conditions crystal structure of AgSbTe2
• Faceting transition in aluminum as a grain boundary phase transition
• Giant Rashba effect at the topological surface of PrGe revealing antiferromagnetic spintronics
• 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
• Interstitial sodium and lithium doping effects on the electronic and mechanical properties of silicon nanowires: a DFT study
• Mechanical and electronic properties of Ti2AlN and Ti4AlN3: a first-principles study
• Interplay between magnetism and short-range order in medium- and high-entropy alloys: CrCoNi, CrFeCoNi, and CrMnFeCoNi
• Magnon-plasmon coupling mediated by linear magnetoelectric effect in two-dimensional crystals with Dzyaloshinskii-Moriya interaction
• Dirac edge states of two-dimensional altermagnetic topological crystalline insulators
• Ultrafast non-volatile rewritable ferroaxial switching
• Semi-empirical Pseudopotential Method for Monolayer Transition Metal Dichalcogenides
• Electronic and Optical Properties of the Recently Synthesized 2D Vivianites (Vivianenes): Insights from First-Principles Calculations
• Mechanically rigid 2D lead halide perovskite (PMA) 2 PbCl 4 with pressure-stable broadband emission
• Superconductivity in layered Zintl phase LiSn2As2
• A Combined DFT and MD Study on Interface Stability in Ferrite-Cementite Systems
• Nature of nonanalytic chemical short-range order in metallic alloys
• Twisted Helical shaped Graphene Nano-Ribbons: Role of Symmetries and Passivation
• Hidden Devil's staircase in a two-dimensional elastic model of spin crossover materials
• Pressure-Induced Decomposition of beta-SnWO4
• Opposite pressure effects on magnetic phase transitions in NiBr2
• Identification of the high-pressure phases of alpha-SnWO4 combining x-ray diffraction and crystal structure prediction
• BO-graphane and BO-diamane
• Mobile Small Polarons Explain Conductivity in Lithium Titanium Oxide Battery Electrodes
• Rotation-Induced Orbital Currents in Ferro-Rotational Systems
• Realizing high-temperature superconductivity in compressed molecular-hydrogen through Li doping
• Half-metallic ferromagnetism in transition-metal encapsulated boron nitride nanotubes
• Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
• Phonons and Lattice Dielectric Properties of Zirconia
• Structure stability and carrier localization inCdX(X=S,Se,Te)semiconductors
• Numerical atomic orbitals for linear scaling
• Kramers-Weyl fermions in the chiral charge density wave material (TaSe₄)₂I
• Third nearest neighbor parameterized tight biding model for graphene nano-ribbons
• Synergistic effect of transmutation rhenium/osmium and vacancy clusters on hydrogen retention in tungsten
• Water oxidation catalysis on reconstructed NaTaO₃ (001) surfaces
• Pbnm to R3-c phase transformation in (1-x)LaFeO3.xLaMnO3 solid solution due to modifications in structure, octahedral tilt and valence states of Fe-Mn
• Inactive (PbI 2 ) 2 RbCl stabilizes perovskite films for efficient solar cells
• Stable partial dislocation complexes in GaN as charge carrier lifetime modifiers for terahertz device applications by molecular dynamics and first-principle simulations
• Pressure-induced phase transition on layered HgPSe 3 revealed by optical, structural and vibrational studies
• Itinerant versus localized magnetism in spin gapped metallic half-Heusler compounds: Stoner criterion and magnetic interactions
• Theoretical Insights into Superior Nitrate Reduction to Ammonia Performance of Copper Catalysts
• A first-principles investigation of Topological Phase Transition in face-centred cubic LiMgBi
• Accelerated Discovery of Molten Salt Corrosion-resistant Alloy by High-throughput Experimental and Modeling Methods Coupled to Data Analytics
• Tunable direct bandgap and optical response in \chMo_1-xW_xS2 monolayer alloys: A first-principles investigation
• Short-range order and compositional phase stability in refractory high-entropy alloys via first-principles theory and atomistic modeling: NbMoTa, NbMoTaW, and VNbMoTaW
• Crystal structural evolution of Ru₃Sn₇ under pressure and its implication on possible electronic changes
• Finite-temperature properties and the hidden ferroelectric R3c phase of bulk CaTiO₃ from second principles
• A DFT+U study of the segregation of Pt to the CeO_2-x Σ3[110]/(111) grain boundary
• Selective electrocatalytic synthesis of urea with nitrate and carbon dioxide
• First-principles design of a single-atom–alloy propane dehydrogenation catalyst
• Unconventional Electron-Deficient Multicenter Bonds in AIO 3 Perovskites
• Importance of pressure-dependent electronic interactions and magnetic order on pressure-driven insulator-metal transitions in MnO and NiO
• Deep Learning Bandgaps of Topologically Doped Graphene
• The Nature of Interlayer Binding and Stacking of sp-sp² Hybridized Carbon Layers: A Quantum Monte Carlo Study
• Prediction and Synthesis of Mg₄Pt₃H₆: A Metallic Complex Transition Metal Hydride Stabilized at Ambient Pressure
• Enhanced thermopower in two-dimensional ruthenium dichalcogenides RuX₂ (X = S, Se): a first-principles study
• Sr₂NbO₄: A 4d analogue of the layered perovskite Sr₂VO₄
• Computer Simulation of Properties and Structure of Crystalline 1,6-closo-Carborane (С2B4)n
• Systematic generation of electron models for Second-Principles Density Functional Theory Methods
• Interpretable machine learned predictions of adsorption energies at the metal--oxide interface
• Strain engineering of oxide thin films for photocatalytic applications
• Ferroelastic Altermagnetism
• Fermi surface nesting driven anomalous Hall effect in magnetically frustrated Mn₂PdIn
• A computational high-throughput search for new ternary superalloys
• Mechanical, optoelectronic and thermoelectric properties of half-Heusler p-type semiconductor BaAgP: A DFT investigation
• Wetting and interfacial behavior of high entropy alloy filler on rare earth silicate system: Phase analysis and first-principles calculations
• Computational discovery of a tetragonal MBene phase: diamond-shaped boron lattices, viable MAB precursors, and selective CO 2 reduction
• In-depth Investigation of Conduction Mechanism on Defect-induced Proton-conducting Electrolytes BaHfO₃
• Structural, Electronic and Elastic Properties of zincblende III-Arsenide Binary Compounds: First-Principles Study
• Interlayer Coupling Effect in van der Waals Heterostructures of Transition Metal Dichalcogenides
• G-type Antiferromagnetic BiFeO₃ is a Multiferroic g-wave Altermagnet
• Explaining the extra crystal field mode in ACeX2
• Giant magnetoelectric coupling in multiferroic PbTi_1-xV_xO₃ from density functional calculations
• DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
• Analysis of shear deformations in Al and Cu: empirical potentials versus density functional theory
• The atomic simulation environment—a Python library for working with atoms
• First-principles study of the stacking effect on the electronic properties of graphite(s)
• Thermodynamic Stability of Boron: The Role of Defects and Zero Point Motion
• Exsolution of Fe-based pyramidal nanostructures from a noble metal doped perovskite matrix
• Strain Modulated Catalytic Activity of Pt2XSe3 (X = Hg, Zn) for Hydrogen Evolution Reaction
• Engineering Altermagnetism via Layer Shifts and Spin Order in Bilayer MnPS₃
• Optical properties of (Pb 1- x Mn x S) 1- y Fe y materials from first-principles calculations
• Insight into the structural, elastic, electronic, thermoelectric, thermodynamic and optical properties of MRhSb (M = Ti, Zr, Hf) half-Heuslers from ab initio calculations
• Transport properties of doped zigzag graphene nanoribbons
• A first-principles study of the properties of P-43m-Si3×2 (X = N, P and As)
• Ab initio studies on atomic and electronic structures of black phosphorus
• Splitting of the topologically-protected Dirac cone without breaking time reversal symmetry
• Transient Ferromagnetism in Ultrafast Phase Transitions in Perovskites under XUV Irradiation: A Comparative Study of SrTiO3 and KTaO3
• Lattice Dynamics and Electronic Properties of a BaGa2GeS6 Nonlinear Crystal: Raman Scattering, IR Reflection, and ab initio Calculations
• Emergence of Double-Dome Superconductivity in the Pressurized Dirac Semimetal BaMg2Bi2
• Bonding relay for room-temperature oxide plasticity like metals
• EBSD and Subtle Crystallographic Differences - A Study of Resolving Interlayer Spacings in Nb-Ni and Nb-Co mu-phases
• Infrared markers of topological phase transitions in quantum spin Hall insulators
• Atomic-level tuning of Co–N–C catalyst for high-performance electrochemical H2O2 production
• Reactive Glass Metal Interaction under Ambient Conditions Enables Surface Modification of Gold Nanoislands
• 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
• Ultrafast Laser Induces Macroscopic Symmetry-Breaking of Diamond Color Centers
• A Deep Learning Potential for Accurate Shock Response Simulations in Tin
• Acoustic phonon-restricted four-phonon interactions: Impact on thermal and thermoelectric transport in monolayer h-NbN
• Collinear-spin machine learned interatomic potential for Fe7Cr2Ni alloy
• Self‐Poled Bismuth Ferrite Thin Film Micromachined for Piezoelectric Ultrasound Transducers
• Opaque Lowermost Mantle
• All-Electric Topological Phase Transitions in Proximity-Coupled Bilayer MnBi2Te4 Heterostructures
• Integrated ab initio modelling of atomic ordering and magnetic anisotropy for design of FeNi-based magnets
• The Hydrogen‐Bond Continuum in the Salt/Cocrystal Systems of Quinoline and Chloro‐Nitrobenzoic Acids
• Solid-state vibrational circular dichroism for pharmaceutical applications: Polymorphs and cocrystal of sofosbuvir
• Synthesis of goldene comprising single-atom layer gold
• A first-principles investigation on the enthalpy landscape for the hibonite solid solution: Implications for a nebular barometer
• Hexagonal Hybrid Bismuthene by Molecular Interface Engineering
• Cluster‐Glass for Low‐Cost White‐Light Emission
• First-principles dissociation pathways of BCl₃ on the Si(100)-2×1 surface
• Strain dependence of the Bloch domain component in 180^∘ domains in bulk PbTiO₃ from first-principles
• DFT Investigation of Magnetocrystalline Anisotropy in Fe, Co, Pd0.97Co0.03 and Pd0.97Fe0.03 systems: From Bulk to Thin-Films
• Towards the Circular Economy: Converting Aromatic Plastic Waste Back to Arenes over a Ru/Nb2O5 Catalyst
• Chiral split magnons in metallic g-wave altermagnets: Insights from many-body perturbation theory
• Unraveling Mn intercalation and diffusion in NbSe₂ bilayers through DFTB simulations
• CuIr2Te4: A Quasi-Two-Dimensional Ternary Telluride Chalcogenide Superconductor
• Resonant Self-Diffraction of Femtosecond Extreme Ultraviolet Pulses in Cobalt
• Pyrite Bismuth Telluride Heterojunction for Hybrid Electromagnetic to Thermoelectric Energy Harvesting
• Spin gapless state in ferromagnetic CuMnO 2 : A first principles study
• General First-Principles Approach to Crystals in Finite Magnetic Fields
• Lattice dynamics of Pnma Sn(S_1-xSe_x) solid solutions: energetics, phonon spectra and thermal transport
• A Piezoelectric Molecular Cocrystal with Unconventional π-Stacking
• Altermagnetic Skyrmions in 2D Lattices Exhibiting Anisotropic Skyrmion Hall Effect
• Reduced pair breaking from extended disorder in unconventional superconductors: implications to 4Hb-TaS₂
• Rapid flipping between electrolyte and metallic states in ammonia solutions of alkali metals
• Theoretical insight into the interaction of O2 and H2O molecules with the perfect and the defective InSe monolayers
• First-principles study of single-crystal uranium mono- and dinitride
• First-principles identification of optically efficient erbium centers in GaAs
• Crystal and electronic structure of the novel nitrides MYSi4N7 (M = Sr, Ba) with peculiar NSi4 coordination
• First-principles investigation of graphene fluoride and graphane
• 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
• Calculations of spin-induced transport in ferromagnets
• Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces
• BiferroicYCrO3
• Energetics of positron states trapped at vacancies in solids
• Pentagonal PdTe2 Monolayer for Sustainable Solar-driven Hydrogen Production
• A simple theory of the Invar effect in iron-nickel alloys
• Energy gap opening in submonolayer lithium on graphene: Local density functional and tight-binding calculations
• Unprecedented direct spatiotemporal imaging of a reversible interface propagation in a switchable cooperative Fe( iii ) spin crossover material
• The structural, energetic and electronic properties of doped carbon nanotubes by encapsulation of MCp2 (M = Fe, Co, Ni): A theoretical investigation
• Quasiparticle calculations of the electronic properties ofZrO2andHfO2polymorphs and their interface with Si
• 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
• Exchange parameters and adiabatic magnon energies from spin-spiral calculations
• 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
• Basis Functions for Linear-Scaling First-Principles Calculations
• Dielectric properties and lattice dynamics ofα-PbO<mml:mrow/>2-type TiO<mml:mrow/>2: The role of soft phonon modes in pressure-induced phase transition to baddeleyite-type TiO<mml:mrow/>2
• Spontaneous polarization and piezoelectric constants of III-V nitrides
• Regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: Towards chemical accuracy in nontrivial systems
• Generation of magnetic metal-organic frameworks
• Electronic and magnetic properties of V-doped anataseTiO2from first principles
• Temperature effect on lattice and electronic structures of WTe2 from first-principles study
• Electronic stopping power of aluminum crystal
• Quantum Monte Carlo calculation of Compton profiles of solid lithium
• Virtual-crystal approximation that works: Locating a compositional phase boundary inPb(Zr1−xTix)O3
• Defect-induced magnetism in graphene
• EfficientO(N2)approach to solve the Bethe-Salpeter equation for excitonic bound states
• A periodic genetic algorithm with real-space representation for crystal structure and polymorph prediction
• Adsorption of Benzene on the RuO2(110) Surface
• The effect of cation order on the elasticity of omphacite from atomistic calculations
• Proximity of antiferromagnetism and superconductivity inLaFeAsO1−xFx: Effective Hamiltonian fromab initiostudies
• Modeling dislocation glide in Mg 2 SiO 4 ringwoodite: Towards rheology under transition zone conditions
• Cs adsorption on Si(001) surface: Anab initiostudy
• Defect-induced ferromagnetism in fullerenes
• QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Impurity clustering and impurity-induced bands in PbTe-, SnTe-, and GeTe-based bulk thermoelectrics
• Thermally stable carbon-related centers in 6H-SiC: Photoluminescence spectra and microscopic models
• Short-circuit boundary conditions in ferroelectricPbTiO3thin films
• Absence of lattice strain anomalies at the electronic topological transition in zinc at high pressure
• Impact of Spin-Orbit Coupling on Quantum Transport in Magnetic Tunnel Junction with an anti-ferromagnetic Capping Layer
• Effect of the surface polarization in polar perovskites studied from first principles
• Interplay between Electronic Structure, Chemical Bonding, and Lattice Symmetry in Bismuth Vanadate
• Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces
• Intrinsic negative Poisson’s ratio of the monolayer semiconductor β- TeO 2
• Plane-wave DFT-LDA calculation of the electronic structure and absorption spectrum of copper
• Two-dimensional vertically polarized Hg3AsSe4I monolayer for efficient photocatalytic water-splitting: promoting carrier separation by intrinsic electric field and Rashba effect
• Stress development and impurity segregation during oxidation of the Si(100) surface
• Ab Initio Study of the Sodium Intercalation and Intermediate Phases in Na0.44MnO2 for Sodium-Ion Battery
• Electrochemical Oxidative Fluorination of an Oxide Perovskite
• Lattice Green function for extended defect calculations: Computation and error estimation with long-range forces
• Empirical tight-binding model for titanium phase transformations
• Ab initiostudy of BaTiO3surfaces
• Anomalous Quasiparticle Lifetime in Graphite: Band Structure Effects
• Formation of Pt islets on facets of Ru nanoparticles: First-principles study
• Errors in Hellmann-Feynman forces due to occupation-number broadening and how they can be corrected
• Atomic oxygen adsorption and incipient oxidation of the Pb(111) surface: A density-functional theory study
• Ab initiosupercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors
• Inelastic Lifetimes of Hot Electrons in Real Metals
• Octahedral tilting-induced ferroelectricity inASnO<mml:mrow/>3/A′SnO<mml:mrow/>3superlattices (A,A′=Ca, Sr, and Ba)
• Ag–Cu alloy surfaces in an oxidizing environment: A first-principles study
• Efficient Krylov methods for linear response in plane-wave electronic structure calculations
• Barrier-free substitutional doping of graphene sheets with boron atoms:Ab initiocalculations
• 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
• Variational finite-difference representation of the kinetic energy operator
• Impact ionization in GaAs: A screened exchange density-functional approach
• Strain effect on quantum conductance of graphene nanoribbons from maximally localized Wannier functions
• Maximizing the Fermi-surface multiplicity optimizes the superconducting state of iron pnictide compounds
• Ultrahigh-pressure isostructural electronic transitions in hydrogen
• Ab initiodescription of heterostructural alloys: Thermodynamic and structural properties ofMgxZn1−xOandCdxZn1−xO
• Schottky barrier heights at polar metal/semiconductor interfaces
• Heterovalent interlayers and interface states: Anab initiostudy ofGaAs∕Si∕GaAs(110) and (100) heterostructures
• Linear response separation of a solid into atomic constituents: Li, Al, and their evolution under pressure
• Electronic properties of bulk and thin filmSrRuO3: Search for the metal-insulator transition
• Origin of the colossal positive and negative thermal expansion in Ag3[Co(CN)6]: anab initiodensity functional theory study
• Ab initiostudy of the migration of intrinsic defects in3C−SiC
• Oxygen adsorption on the Ru(101¯0) surface: Anomalous coverage dependence
• First-principles LCAO study of phonons in NiWO4
• Theoretical analysis of highly spin-polarized transport in the iron nitrideFe4N
• Topological Tunneling Magnetoresistance Driven by Type-II Weyl-Like States in the Room-Temperature Half-Metal Mn2PC Monolayer
• Multiferroic properties of nanocrystalline BaTiO3
• A first-principles prediction of two-dimensional superconductivity in pristine B2C single layers
• Chiral symmetry of double-walled carbon nanotubes detected in first-principles optical absorption spectra
• 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
• Supported metal electronic structure: Implications for molecular adsorption
• Theoretical Evidences for Enhanced Superconducting Transition Temperature of CaSi2 in a High-Pressure AlB2 Phase
• Large Isosymmetric Reorientation of Oxygen Octahedra Rotation Axes in Epitaxially Strained Perovskites
• Gallium adsorption on (0001) GaN surfaces
• Stability and electronic structure of the(1×1)SrTiO3(110)polar surfaces by first-principles calculations
• Design of a Mott Multiferroic from a Nonmagnetic Polar Metal
• Improving the convergence of defect calculations in supercells: Anab initiostudy of the neutral silicon vacancy
• Pressure induced complexity in a lithium monolayer:Ab initiocalculations
• Energetics and bonding properties of the Ni /β-SiC (001) interface: Anabinitiostudy
• Phase Diagram of Silicon from Atomistic Simulations
• Structure of aluminum atomic chains
• Chern-Simons orbital magnetoelectric coupling in generic insulators
• Oxygen reduction reactions on pure and nitrogen-doped graphene: a first-principles modeling
• Electronic and structural properties of superconductingMgB2,CaSi2,and related compounds
• First-principles study of lattice instabilities in ferromagneticNi2MnGa
• Coupling of magnetic order and charge transport in the candidate Dirac semimetal EuCd2As2
• Clean and As-Covered Zinc-Blende GaN (001) Surfaces: Novel Surface Structures and Surfactant Behavior
• First-principles calculations of atomic and electronic structure ofSrTiO3(001) and (011) surfaces
• Nonsubstitutional single-atom defects in theGe1−xSnxalloy
• The role of metastability in enhancing water-oxidation activity
• A coherent relation between structure and conduction of infinite atomic wires
• Commensurate-incommensurate phase transition in bilayer graphene
• Efficient index handling of multidimensional periodic boundary conditions
• Fermi-surface calculation of the anomalous Hall conductivity
• Mechanical properties of atomically thin boron nitride and the role of interlayer interactions
• Dielectric Screening in Atomically Thin Boron Nitride Nanosheets
• Ab initiostudies of solid bromine under high pressure
• Theoretical realization of Mo2P; a novel stable 2D material with superionic conductivity and attractive optical properties
• High-pressure thermoelasticity of body-centered-cubic tantalum
• Interplay between magnetic, electronic, and vibrational effects in monolayer Mn3O4 grown on Pd(100)
• Lattice dynamics ofBaTiO3,PbTiO3, andPbZrO3: A comparative first-principles study
• Stone-Wales-type transformations in carbon nanostructures driven by electron irradiation
• First-Principles Investigation of Bilayer Fluorographene
• High-pressure structural phase transitions inCuWO4
• Endohedral terthiophene in zigzag carbon nanotubes: Density functional calculations
• Analysis of scanning tunneling microscopy images of the charge-density-wave phase in quasi-one-dimensionalRb0.3MoO3
• Magneto-optics in pure and defectiveGa1−xMnxAsfrom first principles
• Optically switched magnetism in photovoltaic perovskite CH₃NH₃(Mn:Pb)I₃
• Spontaneous magnetization of aluminum nanowires deposited on the NaCl(100) surface
• Thermopower of the electron-doped manganese pnictide LaMnAsO
• Solid Molecular Hydrogen: The Broken Symmetry Phase
• Electronic structure of the transition-metal dicyanamidesM[N(CN)2]2(M=Mn,Fe,Co,Ni,Cu)
• Structural behavior of uranium dioxide under pressure byLSDA+Ucalculations
• Self-consistent supercell approach to alloys with local environment effects
• Total energy differences between SiC polytypes revisited
• Influence of Size Effect on the Electronic and Elastic Properties of Diamond Films with Nanometer Thickness
• Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
• Hydrogen-helium mixtures in the interiors of giant planets
• Convergence of supercell calculations for point defects in semiconductors: Vacancy in silicon
• Metallization of diamond
• Origin of brown coloration in diamond
• Why Are There so Few Magnetic Ferroelectrics?
• n-type doping of oxides by hydrogen
• Oxygen and nitrogen diffusion in α-hafnium from first principles
• Orbital-Engineered Altermagnetism in Two-Dimensional Square Lattices
• Phosphorene oxides: Bandgap engineering of phosphorene by oxidation
• Formation and Properties of Selenium Double-Helices inside Double-Wall Carbon Nanotubes: Experiment and Theory
• Density-functional tight-binding for beginners
• Quantum and classical effects in DNA point mutations: Watson–Crick tautomerism in AT and GC base pairs
• Metric-tensor flexible-cell algorithm for isothermal–isobaric molecular dynamics simulations
• CuSe-based layered compoundBi2YO4Cu2Se2as a quasi-two-dimensional metal
• First-principles study of ferroelectric and antiferrodistortive instabilities in tetragonalSrTiO3
• Structural, elastic, and electronic properties of Fe3C from first principles
• Organic materials database: An open-access online database for data mining
• From Defects to Devices: Design Guidelines for High-Performance Diamond-Based Solar Cells and Single-Dopant Diodes
• Charge qubit in van der Waals heterostructures
• Defect-Engineered Beryllium Dinitride (BeN2) Monolayer with Light-Metal Decoration for Reversible High-Capacity Hydrogen Storage
• Interfacial Behavior from the Atomic Blueprint: Machine Learning-Guided Design of Spatially Functionalized a-SiO2 Surfaces
• Ground- and excited-state properties of LiF in the local-density formalism
• Stainless steel in an electronically excited state
• Dynamical multiferroicity in framework materials
• Machine learning exploration of binding energy distributions of H2O at astrochemically relevant dust grain surfaces
• Interaction between the small gas molecules and the defective WSe2 monolayer
• Nonlinear Hall Effect in Metal-Organic Frameworks
• Direct calculation of exciton binding energies with time-dependent density-functional theory
• The charge cycle of group IV vacancy centers in diamond: From DFT to rate equations
• Exploring binary intermetallics for advanced interconnect applications using ab initio simulations
• Strain-Mediated Lattice Reconstruction Enhances Ferromagnetism in Cr2Ge2Te6/WTe2 van der Waals Heterobilayers
• Universal Dynamics of Molecular Reorientation in Hybrid Lead Iodide Perovskites
• Giant hardening response in AlMgZn(Cu) alloys
• How ferromagnetic plane drives magnetocrystalline anisotropy in antiferromagnetic CoO and FeO
• X-ray Absorption and Resonant X-ray Emission at the Carbon Edge of Li₂CO₃
• The effect of relativity on stability of Copernicium phases, their electronic structure and mechanical properties
• Revisiting the ground state phase stability of super-heavy element Flerovium
• The pyrite-type high-pressure form of FeOOH
• Spin-orbit effects in structural and electronic properties for the solid state of the group-14 elements from carbon to superheavy element 114
• First principle study of the structural and electronic properties of Nihonium
• Force and conductance during contact formation to a C60molecule
• Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory
• First-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity
• A density functional study of atomic hydrogen adsorption on plutonium layers
• The environmental dependence of redox energetics of PuO2 and α-Pu2O3: A quantitative solution from
• Ab initiocalculation of band-gap renormalization in highly excited GaAs
• The equation of state and nonmetal–metal transition of benzene under shock compression
• Hydrogenation of Penta-Graphene Leads to Unexpected Large Improvement in Thermal Conductivity
• Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles
• Multiscale approach to the electronic structure of doped semiconductor surfaces
• Stable and metastable structures of Co on Cu(001): Anab initiostudy
• Dipole-Quadrupole Interactions and the Nature of Phase III of Compressed Hydrogen
• Electronic structure and electric-field gradient analysis inCeIn3
• Quasiparticle spectra, absorption spectra, and excitonic properties of NaI andSrI2from many-body perturbation theory
• Electronic Transport in Graphene with Aggregated Hydrogen Adatoms
• Ab initiosimulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach with applications to normal-emission spectra of Cu(001) and Cu(111)
• Charge carrier induced lattice strain and stress effects on As activation in Si
• Ab initio study of phase stability in doped TiO2
• Efficient evaluation of the Fourier transform over products of Slater-type orbitals on different centers
• Deep Learning Inter-atomic Potential for Thermal and Phonon Behaviour of Silicon Carbide with Quantum Accuracy
• Self-passivation rule and structure of CdTe Σ3 (112) grain boundaries
• Hybrid-exchange density-functional theory study of the electronic structure ofMnV2O4: Exotic orbital ordering in the cubic structure
• Broken Symmetry-driven Weyl Semimetal Phase in Zn-Substituted EuMn₂Sb₂
• Engineering Electrochromism in Ni-Deficient NiO through Defect, Dopant, and Strain Coupling
• C and S induce changes in the electronic and geometric structure of Pd(533) and Pd(320)
• Pyridine intercalated Bi2Se3heterostructures: controlling the topologically protected states
• First-principles calculation of the piezoelectric tensor d⇊ of III–V nitrides
• Carbon antisite clusters in SiC: A possible pathway to theDIIcenter
• Physisorption of nucleobases on graphene: Density-functional calculations
• Generalized stacking fault energy surfaces and dislocation properties of silicon: A first-principles theoretical study
• Density functional theory investigation of3dtransition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method
• Electron-Energy-Loss Spectra of Free-Standing Silicene
• Magnetism and magneto-structural effects in transition-metal sulphides
• Valence-band electronic structure ofV2O3: Identification of V and O bands
• Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals
• Critical evaluation of the colossal Seebeck coefficient of nanostructured rutile MnO2
• Sb Doping of Metallic CuCr2S4 as a Route to Highly Improved Thermoelectric Properties
• Amorphous-crystalline transition in thermoelectric NbO2
• High-throughput exploration of thermoelectric and mechanical properties of amorphous NbO2 with transition metal additions
• Potassium intercalation in graphite: A van der Waals density-functional study
• Phonon-based determination of elastic coefficients in the Weyl semimetal TaAs
• Universal Chemomechanical Design Rules for Solid-Ion Conductors to Prevent Dendrite Formation in Lithium Metal Batteries
• Electrons and phonons in the ternary alloyCaAl2−xSixas a function of composition
• Lattice properties ofPbX(X=S,<mml:mspace width="0.2em"/>Se,<mml:mspace width="0.2em"/>Te): Experimental studies andab initiocalculations including spin-orbit effects
• Investigation of structure and hydrogen bonding of superhydrous phase B (HT) under pressure using first-principles density functional calculations
• Strong interface-induced spin–orbit interaction in graphene on WS2
• 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
• Acoustic plasmons in extrinsic free-standing graphene
• Myopic related retinal changes among the Hong Kong Chinese high myopes
• Constraints on the phase diagram of molybdenum from first-principles free-energy calculations
• Ab initiostudy of compressedAr(H2)2: Structural stability and anomalous melting
• Structural and electronic properties of Li-intercalated graphene on SiC(0001)
• Modeling of Graphite Oxide
• Tuning the gap in bilayer graphene using chemical functionalization: Density functional calculations
• First-principlesLDA+UandGGA+Ustudy of neptunium dioxide
• A comparison of the carrier density at the surface of quantum wells for different crystal orientations of silicon, gallium arsenide, and indium arsenide
• Pressure-induced gap closing and metallization ofMoSe2andMoTe2
• Topologically close-packed phases in binary transition-metal compounds: matching high-throughputab initiocalculations to an empirical structure map
• Ab initiostudy of the thermodynamic properties of rare-earth-magnesium intermetallics MgRE (RE=Y, Dy, Pr, Tb)
• Endotaxial Si nanolines in Si(001):H
• Selective Electrochemical Generation of Hydrogen Peroxide from Water Oxidation
• Hexagon-preserving carbon foams: Properties of hypothetical carbon allotropes
• High-pressure phases and structural bonding ofGe3N4
• Many-body density matrices on a two-dimensional square lattice: Noninteracting and strongly interacting spinless fermions
• 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
• First principles calculation of polarization induced interfacial charges in GaN/AlN heterostructures
• Adsorption and STM imaging of tetracyanoethylene on Ag(001): Anab initiostudy
• Accurate structure factors from pseudopotential methods
• Titanium Trisulfide Monolayer: Theoretical Prediction of a New Direct‐Gap Semiconductor with High and Anisotropic Carrier Mobility
• Topological Phase in Non-centrosymmetric Material NaSnBi
• Enhanced piezoelectricity and modified dielectric screening of two-dimensional group-IV monochalcogenides
• Ab initioGreen’s function formalism for band structures
• Magnetically induced ferroelectricity inCu2MnSnS4andCu2MnSnSe4
• Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation
• Searching for high magnetization density in bulk Fe: the new metastable Fe6phase
• Strain-engineered A-type antiferromagnetic order in YTiO3: A first-principles calculation
• Nonlocal density scheme for electronic-structure calculations
• Ultralow and anisotropic thermal conductivity in semiconductor As 2 Se 3
• Computational materials design for superconductivity in hole-doped delafossite CuAlO2 : Transparent superconductors
• Adsorption of molecular oxygen on doped graphene: Atomic, electronic, and magnetic properties
• Effects of site disorder, off-stoichiometry and epitaxial strain on the optical properties of magnetoelectric gallium ferrite
• Unsaturated Single Atoms on Monolayer Transition Metal Dichalcogenides for Ultrafast Hydrogen Evolution
• Effect of chemical disorder on the electronic stopping of solid solution alloys
• Pressure-induced gap modulation and topological transitions in twisted bilayer and twisted double bilayer graphene
• Quantum mechanical study of Al/Si disorder in leucite and bicchulite
• Type-II Weyl nodes, flat bands, and evidence for a topological Hall-effect in the new ferromagnet FeCr₃Te₆
• Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge
• Structure and Thermodynamical Properties of Zirconium Hydrides from First-Principle
• Ab initiothermodynamics of deposition growth: Surface terminations of TiC(111) and TiN(111) grown by chemical vapor deposition
• Suppressed Dependence of Polarization on Epitaxial Strain in Highly Polar Ferroelectrics
• Static and Fluctuating Magnetic Moments in the Ferroelectric Metal LiOsO3
• Manifestation of axion electrodynamics through magnetic ordering on edges of a topological insulator
• An Exchange-Correlation Functional for Fast and Accurate Modeling of Ferroelectric Perovskites
• Recipe for Dirac Phonon States with a Quantized Valley Berry Phase in Two-Dimensional Hexagonal Lattices
• Electric Field Cancellation on Quartz by Rb Adsorbate-Induced Negative Electron Affinity
• Dirac Fermions in Borophene
• From an atomic layer to the bulk: Low-temperature atomistic structure and ferroelectric and electronic properties of SnTe films
• Interplay of crystal thickness and in-plane anisotropy and evolution of quasi-one-dimensional electronic character inReSe2
• Tuning Memory Pool Sizes In AS/400.
• Chiral Spin Texture in the Charge-Density-Wave Phase of the Correlated Metallic Pb/Si(111) Monolayer
• Carrier-mediated magnetoelectricity in complex oxide heterostructures
• Magnetic surface reconstruction in the van der Waals antiferromagnet Fe1+xTe
• Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors
• 3D-to-2D Transition of Anion Vacancy Mobility in CsPbBr3 under Hydrostatic Pressure
• Electronic reconstruction and charge transfer in strained Sr2CoIrO6 double perovskite
• Consistency between ARPES and STM measurements on SmB6
• Effects of pressure on the electronic and structural properties of LaOFeAs
• Direct detection of sub-GeV dark matter
• Headgroup dimerization in methanethiol monolayers on the Au(111) surface: A density functional theory study
• Vibrational zero point energy for H-doped silicon
• Scaling behavior of the Compton profile of alkali metals
• First-principles calculations of heat capacities of ultrafast laser-excited electrons in metals
• Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): A comprehensive study via DFT approach
• An accurate and transferable machine learning potential for carbon
• One-Dimensional Transition Metal−Benzene Sandwich Polymers: Possible Ideal Conductors for Spin Transport
• Giant Anharmonicity and Nonlinear Electron-Phonon Coupling inMgB2: A Combined First-Principles Calculation and Neutron Scattering Study
• Electrical contact resistance in graphite–graphene contacts from ab initio methods
• Calculation of the graphene C1score level binding energy
• Origin of the Verwey transition in magnetite: Group theory, electronic structure, and lattice dynamics study
• Structural motifs and bonding in two families of boron structures predicted at megabar pressures
• The adsorption of H2O on TiO2 and SnO2(110) studied by first-principles calculations
• The energetics and electronic structure of defective and irregular surfaces on MgO
• Pressure dependence of Born effective charges, dielectric constant, and lattice dynamics in SiC
• Scaling hypothesis for corrections to total energy and stress in plane-wave-basedab initiocalculations
• Defect topology and annihilation by cooperative movement of atoms in neutron-irradiated graphite
• Ab initio investigation of the thermodynamics of cation distribution and of the electronic and magnetic structures in the LiMn2O4 spinel
• Structural, electronic, and thermodynamic properties of UN: Systematic density functional calculations
• Ab initio study on the possible magnetic topological semimetallic state in MnMg₂O₄
• DFT insights into new B-containing 212 MAX phases: Hf2AB2 (A = In, Sn)
• Hybridization-induced gapped and gapless states on the surface of magnetic topological insulators
• Accurate electronic band gap of pure and functionalized graphane from GW calculations
• First-principles study of the anomalous Hall effect based on exact muffin-tin orbitals
• Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles
• Magnetism of covalently functionalized carbon nanotubes
• Two-dimensional square buckled Rashba lead chalcogenides
• Electronic structure interpolation via atomic orbitals
• Computational study of boron nitride nanotube synthesis: How catalyst morphology stabilizes the boron nitride bond
• Theoretical investigation of magnetoelectric behavior inBiFeO3
• Characterization of zero-point vibration in one-component crystals
• Quantifying angular momentum of coherently driven circular phonons
• Atomistic simulations of the implantation of low-energy boron and nitrogen ions into graphene
• Revealing the role of nitrogen on hydride nucleation and stability in pure niobium using first-principles calculations
• Breaking scaling relations with inverse catalysts: a machine learning exploration of trends in CO₂ hydrogenation energy barriers
• Spin-dependent Transport Studies of Fe/Mo_xCr_1-xS₂/Fe Magnetic Tunnel Junction
• Lindemann criterion and the anomalous melting curve of sodium
• Kagome quantum anomalous Hall effect with high Chern number and large band gap
• Electronic and dynamical properties of CeRh2As2: Role of Rh2As2 layers and expected orbital order
• Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
• First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach
• Ab initio and atomistic simulation of local structure and defect segregation on the tilt grain boundaries in silicon
• Self-energy and excitonic effects in the electronic and optical properties ofTiO2crystalline phases
• Half-metallic ferromagnetism in transition-metal doped germanium nitride: A first-principles study
• Ab initio study of the lattice thermal conductivity of Cu2O using the generalized gradient approximation and hybrid density functional methods
• Coexistence of topological nodal lines, Weyl points, and triply degenerate points in TaS
• Capacitive Sensing of Intercalated H2O Molecules Using Graphene
• Electron-phonon coupling and exchange-correlation effects in superconductingH3Sunder high pressure
• NaZnF3 as a low-pressure analog of MgSiO3
• Effects of chemical disorder and spin-orbit coupling on electronic-structure and Fermi-surface topology of YbSb-based monopnictides
• Electronic structure and bonding ofβ-rhombohedral boron using cluster fragment approach
• High-pressure metallic phases of boron
• Anisotropy and phonon modes from analysis of the dielectric function tensor and the inverse dielectric function tensor of monoclinic yttrium orthosilicate
• Electronic structure of compressively strained thin film La₂PrNi₂O₇
• A robust algorithm for k-point grid generation and symmetry reduction
• Electronic properties of Pb-I deficient lead halide perovskites
• DFT based insights into elastic, thermophysical, electronic and optical properties of topological insulators XTe5 (X = Zr, Hf)
• Plasmon Lifetime in K: A Case Study of Correlated Electrons in Solids Amenable toAb InitioTheory
• Half-metallic properties of atomic chains of carbon–transition-metal compounds
• Origin of coexisting large Seebeck coefficient and metallic conductivity in the electron dopedSrTiO3andKTaO3
• Theoretical study of metal borides stability
• Weyl-loop half-metal in Li3(FeO3)2
• Magnetism in Quasi-One-Dimensional A 2 Cr 3 As 3 (A=K,Rb) Superconductors
• Excitation properties of the divacancy in 4H-SiC
• One-dimensional electron gas in strained lateral heterostructures of single layer materials
• First principles calculations of the electronic and geometric structure ofAg27Cu7nanoalloy
• Native point defects in few-layer phosphorene
• Experimental and theoretical electronic structure of quinacridone
• Orbital tomography of hybridized and dispersing molecular overlayers
• Microscopic mechanisms behind hyperferroelectricity
• First-principles study of a topological phase transition induced by image potential states in MXenes
• Functionalized tellurene; a candidate large-gap 2D topological insulator
• Mechanisms for the decomposition and dehydrogenation of Li amide/imide
• LiH as a Li+ and H− ion provider
• Gap opening in graphene by simple periodic inhomogeneous strain
• The metallic transport of (TMTSF)2X organic conductors close to the superconducting phase
• Vibrational and magnetic properties of crystalline CuTe2O5
• Vacancy-assisted arsenic diffusion and time-dependent clustering effects in silicon
• Tunable magnetic skyrmions in ferrimagnetic Mn4N
• Influence of quantum confinement on the electronic structure of the transition metal sulfideTS2
• Spontaneous emission rates of dipoles in photonic crystal membranes
• Physical properties of thermoelectric zinc antimonide using first-principles calculations
• Adsorption properties of dopamine derivatives using carbon nanotubes: A first-principles study
• Effect of pressure on the physical properties of the superconductor NiBi3
• Magnetism in two-dimensionalBN1−xOxandB1−xSixN: Polarized itinerant and local electrons
• Metric-driven search for structurally stable inorganic compounds
• Coexistence of Ferroelectric-like Polarization and Dirac-like Surface State in TaNiTe5
• First-principles characterization of ferromagneticMn5Ge3for spintronic applications
• 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
• Effect of Oxygen and Aluminium Incorporation on Local Structure of GaN\n Nanowires: Insight from Extended X-ray Absorption Fine Structure Analysis
• Spin-dependent electronic transport in NiMnSb/MoS2(001)/NiMnSb magnetic tunnel junction
• High thermal conductivity in semiconducting Janus and non-Janus diamanes
• Topological analysis of chemical bonding in the layered FePSe3 upon pressure‐induced phase transitions
• Structure of Bi nanolines: using tight binding to search parameter space
• First‐principles prediction of mechanical and bonding characteristics of new T2 superconductor Ta5GeB2
• Linear-response theory and lattice dynamics: A muffin-tin-orbital approach
• Density functional approach to study structural properties and electric field gradients in rare earth materials
• 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
• Stretching Epitaxial La0.6Sr0.4CoO3−δ for Fast Oxygen Reduction
• 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
• Atomic and electronic structure of the Si(331)-(12 × 1) surface
• First-principles calculations of Fe on GaAs(100)
• A spin-polarised first principles study of short dangling bond wires on Si
• Soliton effects in dangling-bond wires on Si(001)
• Finite-temperature density-functional-theory investigation on the nonequilibrium transient warm-dense-matter state created by laser excitation
• Enhanced superconductivity in atomically thin TaS2
• Phase stability of ternary fcc and bcc Fe-Cr-Ni alloys
• Selective adsorption of a supramolecular structure on flat and stepped gold surfaces
• First-principles study of strain-electronic interplay in ZnO: Stress and temperature dependence of the piezoelectric constants
• Theoretical study on the variation of ordering vector inCe(Pd1−xMx)2Al3(M=Ag,Cu)
• Band energy landscapes in twisted homobilayers of transition metal dichalcogenides
• First principle and tight-binding study of strained SnC
• Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units
• Effect of vacancies on the mechanical properties of phosphorene nanotubes
• High-pressure behavior ofCaMoO4
• Performance Analysis of Strained Monolayer \rm MoS₂ MOSFET
• Layer Shift Factor in Layered Hybrid Perovskites: Univocal Quantitative Descriptor of Composition–Structure–Property Relationships
• Tensor network strategies for calculating biexcitons and trions in monolayer two-dimensional materials beyond the ground state
• High-pressure structure, decomposition, and superconductivity ofMoS2
• Physical insight into reduced surface roughness scattering in strained silicon inversion layers
• Density functional study of elastic and vibrational properties of the Heusler-type alloysFe2VAlandFe2VGa
• Hydrogen Bond Symmetrization in Glycinium Oxalate under Pressure
• 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
• Jacutingaite-family: A class of topological materials
• Unconventional mechanical and thermal behaviours of MOF CALF-20
• First principles prediction of the third conformer of hydrogenated BN sheet
• The structure of the stoichiometric and reduced SnO2(110) surface
• Electronic Properties of MoS2/MX2/MoS2Trilayer Heterostructures: A First Principle Study
• On the Cauchy-Born Approximation at Finite Temperature
• Methylbenzenes on graphene
• Mechanical properties of B12-based orthorhombic metal carboborides. A first principle study
• Spin-dependent Schottky barriers and vacancy-induced spin-selective ohmic contacts in magnetic vdW heterostructures
• Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces
• Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results
• Two-dimensional layered MSi 2 N 4 (M = Mo, W) as promising thermal management materials: a comparative study
• Charge Densities and Triply-Periodic Minimal Surfaces in Crystalline Materials
• Structural stability and lattice dynamics ofSiO2cristobalite
• Beyond ideal two-dimensional metals: Edges, vacancies, and polarizabilities
• Defect chemistry in layered transition-metal oxides from screened hybrid density functional calculations
• Spin filter properties of armchair graphene nanoribbons with substitutional Fe atoms
• Borophene as an extremely high capacity electrode material for Li-ion and Na-ion batteries
• Quasi-two-dimensional Bose-Einstein condensation of spin triplets in the dimerized quantum magnetBa2CuSi2O6Cl2
• Charge doping versus impurity scattering in chemically substituted iron pnictides
• Embedded ribbons of graphene allotropes: an extended defect perspective
• Strain engineering the topological type-II Dirac semimetal NiTe2
• Enabling Type I Lattice-Matched Heterostructures in SiGeSn Alloys Through Engineering Composition and Short-Range Order: A First-Principles Perspective
• TDPAC and first-principles study of electronic and structural properties of a Pd-vacancy complex in undoped germanium
• First-principles electrostatic potentials for reliable alignment at interfaces and defects
• Atomic and electronic structures of stable linear carbon chains on Ag-nanoparticles
• An Environmentally Stable and Lead‐Free Chalcogenide Perovskite
• First-principles study of the polar O-terminated ZnO surface in thermodynamic equilibrium with oxygen and hydrogen
• Photorealistic modelling of metals from first principles
• A new class of bilayer kagome lattice compounds with Dirac nodal lines and pressure-induced superconductivity
• Spin and orbital magnetic response in metals: Susceptibility and NMR shifts
• Easily doped p-type, low hole effective mass, transparent oxides
• Platinum atomic contacts: From tunneling to contact
• Ground-state structure, orbital ordering and metal-insulator transition in double-perovskite PrBaMn2O6
• Low-frequency Raman signature of Ag-intercalated few-layer MoS 2
• Imaging the dynamics of an individual hydrogen atom intercalated between two graphene sheets
• Precision and efficiency in solid-state pseudopotential calculations
• Elastic, electronic, bonding, and optical properties of WTe2 Weyl semimetal: A comparative investigation with MoTe2 from first principles
• How much does surface polymorphism influence the work function of organic/metal interfaces?
• Layer-dependent properties ofSnS2andSnSe2two-dimensional materials
• On the rich magnetic phase diagram of (Ni, Co)–Mn–Sn Heusler alloys
• N-, P-, As-triphenylene-graphdiyne: Strong and stable 2D semiconductors with outstanding capacities as anodes for Li-ion batteries
• Interaction of vacancies with a grain boundary in aluminum: A first-principles study
• Thermoelectric transport in graphene/h-BN/graphene heterostructures: A computational study
• High-accuracy large-scale DFT calculations using localized orbitals in complex electronic systems: the case of graphene–metal interfaces
• Electromechanical effects in carbon nanotubes:Ab initioand analytical tight-binding calculations
• Electron-phonon properties, structural stability, and superconductivity of doped antimonene
• Single-Crystal Permanent Magnets: Extraordinary Magnetic Behavior in theTa-,Cu-, andFe-SubstitutedCeCo5Systems
• A weak topological insulator state in quasi-one-dimensional bismuth iodide
• Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO 2
• Role of occupieddstates in the relaxation of hot electrons in Au
• The reconstruction of Rh(001) upon oxygen adsorption
• Hydrogenation properties of the TiBx structures
• Type-II Dirac line node in strained Na3N
• Comparative computational study of the energetics of Li, Na, and Mg storage in amorphous and crystalline silicon
• GW band structure of monolayer MoS2 using the SternheimerGW method and effect of dielectric environment
• From X-ray diffraction to molecular simulations: celebrating Professor Angelo Gavezzotti’s contributions to crystal science
• Interaction between single vacancies in graphene sheet: An ab initio calculation
• Nanoscale hydride formation at dislocations in palladium:Ab initiotheory and inelastic neutron scattering measurements
• Pressure effects on the superconducting transition innH-CaAlSi
• Temperature-dependent effective third-order interatomic force constants from first principles
• Exotic behavior and crystal structures of calcium under pressure
• Super-stretchable borophene and its stability under straining
• First-principles analysis of electron-phonon interactions in graphene
• Metamagnetism stabilized giant magnetoelectric coupling in ferroelectric x BaTiO 3 –(1 − x )BiCoO 3 solid solution
• The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO3 perovskites
• Ultrafast Transient Dynamics of Adsorbates on Surfaces Deciphered: The Case of CO on Cu(100)
• Role of screening in the density functional applied to transition-metal defects in semiconductors
• Weak localization competes with the quantum oscillations in a natural electronic superlattice: The case of Na1.5(PO2)4(WO3)20
• Search for ambient superconductivity in the Lu-N-H system
• Electronic, vibrational, and electron–phonon coupling properties in SnSe 2 and SnS 2 under pressure
• Density functional theory study of substitutional oxygen in diamond
• Widespread Negative Longitudinal Piezoelectric Responses in Ferroelectric Crystals with Layered Structures
• Design of high-strength refractory complex solid-solution alloys
• Magnetoelectric and Raman spectroscopic studies of monocrystalline MnCr2O4
• Gate tunable giant anisotropic resistance in ultra-thin GaTe
• Topological critical materials of ternary compounds
• Insights into the regularity of the formation of 2D 3d transition metal monocarbides
• Ab initioinvestigation of phonon dispersion and anomalies in palladium
• Melting tungsten nanoparticles: a molecular dynamics study
• Ultra high stiffness and thermal conductivity of graphene like C3N
• Newly synthesized Zr 2 AlC, Zr 2 (Al 0.58 Bi 0.42 )C, Zr 2 (Al 0.2 Sn 0.8 )C, and Zr 2 (Al 0.3 Sb 0.7 )C MAX phases: A DFT based first-principles study
• Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting
• Crystal structures of LaO1−xFxBiS2 (x~0.23, 0.46): Effect of F doping on distortion of Bi–S plane
• Discovery and Engineering of Low Work Function Perovskite Materials
• Work Function Trends and New Low Work Function Boride and Nitride Materials for Electron Emission Applications
• Reactivity Screening of Single Atoms on Modified Graphene Surface: From Formation and Scaling Relations to Catalytic Activity
• Evidence for a large Rashba splitting in PtPb4 from angle-resolved photoemission spectroscopy
• Enhanced spin-density wave in LaFeSbO from first principles
• Electronic structure beyond the generalized gradient approximation for Ni2MnGa
• Clathrate formation in the systems Sr–Cu–Ge and Ba,Sr–Cu–Ge
• Hexagonal supertetrahedral boron: A topological metal with multiple spin-orbit-free emergent fermions
• 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
• Gate control of spin-polarized conductance in alloyed transitional metal nanocontacts
• Ab-initio dielectric response function of diamond and other relevant high pressure phases of carbon
• First-principles theory of ferroelectric phase transitions for perovskites: The case ofBaTiO3
• First-Principles Determination of Chain-Structure Instability in KNbO3
• Ab initio studies of structural instabilities in magnesium silicate perovskite
• Atomistic aspects of diffusion and growth on the Si and Ge (111) surfaces
• Plasmon properties and hybridization effects in silicene
• Strain effects in monolayer iron-chalcogenide superconductors
• Two-dimensional multiferroic semiconductors with coexisting ferroelectricity and ferromagnetism
• Pressure-induced phase transition in Bi2Se3at 3 GPa: electronic topological transition or not?
• Evolving properties of two-dimensional materials: from graphene to graphite
• Autonomous efficient experiment design for materials discovery with Bayesian model averaging
• Ab initio calculations of phonon spectra in ATiO3 perovskite crystals (A = Ca, Sr, Ba, Ra, Cd, Zn, Mg, Ge, Sn, Pb)
• Flat bands near Fermi level of topological line defects on graphite
• Rapid generation of optimal generalized Monkhorst-Pack grids
• The β-decay spectrum of Tritiated graphene: combining nuclear quantum mechanics with Density Functional Theory
• Tuning the magnetocrystalline anisotropy ofFe3Snby alloying
• A simple descriptor for energetics at fcc-bcc metal interfaces
• Ab initio study of anisotropic effects in two-dimensional Fe₃GeTe₂ using \bfk-dependent Green's functions
• Effect of interfacial Cr on magnetoelectricity ofFe2/CrO2/BaTiO3(001)
• Catalytic Formation of Narrow Nb Nanowires inside Carbon Nanotubes
• Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
• Designing meaningful density functional theory calculations in materials science—a primer
• Lattice dynamics and thermal expansion behavior in the metal cyanidesMCN(M=Cu, Ag, Au): Neutron inelastic scattering and first-principles calculations
• Sensing behavior of acetone vapors on TiO2 nanostructures — application of density functional theory
• Fine-Tuning Small Language Models for Reliable VASP INCAR Generation
• Chemical bonding in metallic glasses from machine learning and crystal orbital Hamilton population
• Thermodynamic stabilities of ternary metal borides: Anab initioguide for synthesizing layered superconductors
• Work function and surface stability of tungsten-based thermionic electron emission cathodes
• Topology as a Design Variable for Multiproperty Engineering in Synthesized 4-5-6-8 Carbon Nanoribbons
• Effect of pressure, doping and magnetism on electronic structure and phonon dispersion of FeSe
• 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
• Pressure-Induced Topological Phase Transitions in CdGeSb2 and CdSnSb2
• Functionalization of silicon surface by thiadiazole molecule: A DFT study
• Semiconductor Bloch-equations formalism: Derivation and application to high-harmonic generation from Dirac fermions
• Electron-Phonon Coupling Mediated by Fröhlich Interaction in Rb2SnBr6 Perovskite
• Hydrogen accommodation in Zr second phase particles: Implications for H pick-up and hydriding of Zircaloy-2 and Zircaloy-4
• 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
• Optical spatial dispersion via Wannier interpolation
• Modification of electronic structure, magnetic structure, and topological phase of bismuthene by point defects
• Structural and configurational properties of nanoconfined monolayer ice from first principles
• Crystal structure optimisation using an auxiliary equation of state
• Stacking dependence of carrier transport properties in multilayered black phosphorous
• Insights into Nb2C and Nb2CO2 as high-performance anodes for sodium- and lithium-ion batteries: An ab initio investigation
• Laser-driven solid-state synthesis of high-entropy oxides
• First-principles study of spontaneous polarization in multiferroicBiFeO3
• Weak ferromagnetism and magnetoelectric coupling in bismuth ferrite
• Quasi-rigid-band behavior and band gap changes upon isovalent substitution in Cs₃Bi₂Br_9-xI_x
• Polarizing Oxygen Vacancies in Insulating Metal Oxides under a High Electric Field
• Exchange constants in molecule-based magnets derived from density functional methods
• Coexistence of topologically trivial and non-trivial Yu-Shiba-Rusinov bands in magnetic atomic chains on a superconductor
• Suppressing antiparallel dipole alignment: A molecular engineering strategy toward sem-organic UV NLO crystals
• 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
• A modified-residue prescription to calculate dynamical correlation functions
• Comparative Investigation of MAPbBr_xI_1-x and SbH₄Br_xI_1-x Perovskites: Electronic and Structural Properties
• Effect of strain and diameter on electronic and charge transport properties of indium arsenide nanowires
• Possibility of realizing quantum spin Hall effect at room temperature instanene/Al2O3(0001)
• Hydrogen as a source of flux noise in SQUIDs
• Searching for large-gap quantum spin hall insulators: boron-nitride/(Pb, Sn)/α-Al 2 O 3 sandwich structures
• Time-dependent density functional theory calculations for the excitation spectra of III-V ternary alloys
• Data-Driven Molecular Dynamics and TEM Analysis of Crystal Growth and Hydrogen Sensing in Pt-Functionalized Graphene Chemiresistive Sensors