VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data

2011/10/28 by Koichi Momma, Fujio Izumi · 25,567 citations
Chemical Engineering · Chemistry · Materials Science · Mathematics · #Artificial intelligence #Catalysis and Oxidation Reactions #Chemistry #Computational science #Computer graphics (images) #Computer science #Crystallography #Data visualization #Geography #Geometry #Interactive visualization #Machine Learning in Materials Science #Mathematics #Rendering (computer graphics) #Subdivision #Undo #Visualization #Voronoi diagram #X-ray Diffraction in Crystallography

paper · doi:10.1107/s0021889811038970

published in Journal of Applied Crystallography 44(6), 1272-1276 (Wiley)

openalex publication_date 2011/10/28 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

VESTA is a three-dimensional visualization system for crystallographic studies and electronic state calculations. It has been upgraded to the latest version, VESTA 3 , implementing new features including drawing the external morphology of crystals; superimposing multiple structural models, volumetric data and crystal faces; calculation of electron and nuclear densities from structure parameters; calculation of Patterson functions from structure parameters or volumetric data; integration of electron and nuclear densities by Voronoi tessellation; visualization of isosurfaces with multiple levels; determination of the best plane for selected atoms; an extended bond-search algorithm to enable more sophisticated searches in complex molecules and cage-like structures; undo and redo in graphical user interface operations; and significant performance improvements in rendering isosurfaces and calculating slices.

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• Imaging the indirect-to-direct band-gap crossover in PbI2
• Hydrogen diffusion in ceria: solid state NMR, combined scattering and spectroscopic studies, and ab initio calculations
• Synthesis and crystal growth of novel layered bismuthides ATM2Bi2 (A=K, Rb, Cs; TM=Zn, Cd), electron‐deficient compounds with the ThCr2Si2 structure
• Comment on A Dirac-semimetal two-dimensional BeN4: Thickness-dependent electronic and optical properties [Appl. Phys. Lett. 118, 203103 (2021)]
• Diverse polymorphism in Ruddlesden-Popper chalcogenides
• Weak low-temperature ferromagnetism and linear magnetoresistance in Lu_0.75Fe₆Sn₆ with a disordered HfFe₆Ge₆-type structure
• Intertwined charge, spin, and orbital degrees of freedom under electronic correlations in the one-dimensional Fe³⁺ chalcogenide chain
• Spin-lattice entanglement in CoPS₃
• Rapid and Large‐Scale Synthesis of High‐Crystalline Imide Covalent Organic Frameworks Accelerated by Self‐Generated Water
• Aluminum oxide coatings on Co-rich cathodes and interactions with organic electrolyte
• Theoretical evaluation of decay mode of ^229m Th in solid samples
• Terahertz field-induced metastable magnetization near criticality in FePS3
• Impact Ionization in β-Ga₂O₃
• Vacancy-free cubic superconducting NbN enabled by quantum anharmonicity
• Probing interfacial water via color-center-enabled spin magnetometry
• Tailoring hard magnetic properties of Fe2MnSn Heusler alloy via interstitial modification: A first-principles approach
• Spectroscopy and structural investigation of iron phosphorus trisulfide -- FePS₃
• Light-induced spin-polarized desorption of Rb atoms from Co surfaces
• Magnetocrystalline anisotropy of FeNi and FeCo along the Bain path
• Spin-orbit coupling induced semi-metallic state in the 1/3 hole doped hyper-kagome Na3Ir3O8
• Reexamination of the charge-ordered dimer pattern in the spinel compound CuIr2S4 using single-crystal synchrotron x-ray diffraction
• Solid‐State Structures of Three Zinc(II) Coordination Polymers with 3‐(1H‐Imidazol‐1‐yl)propanoate Linkers Prepared in Water
• The Effects of Cobalt Doping on the Skyrmion Hosting Material Cu₂OSeO₃
• Anisotropic nonlinear transport in two-dimensional ferroelectrics
• An experimental and computational investigation of the structure and spectroscopic signatures of α-UO3
• Microscopic origin of the magnetic interactions and their experimental signatures in altermagnetic La₂O₃Mn₂Se₂
• Spin Liquid Mimicry in the Hydroxide Double Perovskite CuSn(OH)₆ Induced by Correlated Proton Disorder
• Zeeman-type spin splittings in strained d-wave altermagnets
• High-temperature helical edge states in BiSbTeSe₂/graphene van der Waals heterostructure
• Interplay of magnetic ordering and charge transport in a distorted ScAl₃C₃-type GdZn₃As₃
• Theoretical study on ambient pressure superconductivity in La₃Ni₂O₇ thin films : structural analysis, model construction, and robustness of s±-wave pairing
• Benchmarking of Oxygen Adsorption using TPD Spectroscopy for Accurate DFT Prediction of ORR on Anatase Titanium Dioxide (101)
• Hydroflux Crystal Growth of Alkali Tellurate Oxide-Hydroxides
• Single-Crystal NMR for 17O in Alanine Enantiomers
• Charactering the magnetic properties of the copper chalcopyrite semiconductor CuGaSe2 via Monte Carlo simulations
• Strain-tuning for superconductivity in La₃Ni₂O₇ thin films
• MXene-based electrochemical devices applied for healthcare applications
• Uniaxial stress tuning of interfacial thermal conductance in cubic BAs/4H-SiC heterostructures
• Impact of in-plane disorders on the thermal conductivity of AgCrSe₂
• Investigation of Hole Dopability in Oxygen 2p-Dominated Bands
• Improving CO Oxidation Catalysis Over High Entropy Spinels by Increasing Disorder
• Origins of chalcogenide perovskite instability
• Machine learning-enabled atomistic insights into phase boundary engineering of solid-solution ferroelectrics
• Spin and Orbital Effects on Asymmetric Exchange Interaction in Polar\n Magnets: M(IO3)2 (M = Cu, Mn)
• Machine Learning Study of Surface Reconstructions of the Cu₂O(111) Surface
• Realizing high-temperature superconductivity in compressed molecular-hydrogen through Li doping
• Kramers-Weyl fermions in the chiral charge density wave material (TaSe₄)₂I
• Crystal Structure, Bonding Features, Spectroscopic Characterization, and Thermal Decomposition of a New Hydrated Sodium Nickel Hydrogen Selenite–Selenite
• Efficient implementation of the quasiparticle self-consistent GW method on GPU
• Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskites Nanocrystals
• Inactive (PbI 2 ) 2 RbCl stabilizes perovskite films for efficient solar cells
• Switchable polarization in non-ferroelectric SrTiO₃
• A planning tool for neutron powder diffraction experiments
• Visualization of Co 3d high- and low-spin states via valence electron density
• NepTrain and NepTrainKit: Automated Active Learning and Visualization Toolkit for Neuroevolution Potentials
• Direct determination of layer anomalous Hall conductivity using uniaxial Wannier functions
• Hydrogen defects as probes of band alignment in metal-organic frameworks
• Electron Localization Enhances Cation Diffusion in Transition Metal Oxides: An Electronic Trebuchet Effect
• Ni doping in CuO: A highly sensitive electrode for sensing ammonia in ppm level using lanthanum gallate based electrolyte
• Symmetry tuning topological states of an axion insulator with noncollinear magnetic order
• Localized Triplons and Site Stuffing in the Quantum Dimer Magnet BiYbGeO₅
• Raman Optical Activity Induced by Ferroaxial Order in \textrmNiTiO₃
• Sr₂NbO₄: A 4d analogue of the layered perovskite Sr₂VO₄
• Stoichiometry control and epitaxial growth of AgCrSe2 thin films by pulsed-laser deposition
• Computer Simulation of Properties and Structure of Crystalline 1,6-closo-Carborane (С2B4)n
• Laser-dressed partial density of states
• b-axis and c-axis Knight shift measurements in the superconducting state on ultraclean UTe₂ with T_c = 2.1 K
• Electronic structure and exchange interactions in altermagnetic MnGeP₂ in the quasiparticle-self-consistent GW approach
• Ab Initio Prediction of Large Thermoelectric Effect in Distorted Heusler Alloy Ti-Fe-Sb Compound
• Anisotropic spin-polarized conductivity in collinear altermagnets
• Synthesis of Y₃Fe₄H₂₀ as a new prototype structure for ternary superhydrides recoverable at ambient pressure
• Scaling deep learning for materials discovery
• Pressure-Driven Evolution of Electronic and Magnetic Correlations in Bilayer Nickelate La3Ni2O7
• Lithium Intercalation in the Anisotropic van der Waals Magnetic Semiconductor CrSBr
• Superconducting properties of thin film \mathrmNb_1-xTi_xN studied via the NMR of implanted ⁸Li
• Deep machine learning, molecular dynamics and experimental studies of liquid Al-Cu-Co alloys
• Symmetry-Driven Trimer Formation in Kagome Correlated Electron Materials
• Supervised deep learning prediction of the formation enthalpy of the full set of configurations in complex phases: the σ-phase as an example
• Ultrafast Laser Induces Macroscopic Symmetry-Breaking of Diamond Color Centers
• Comparative Study of the Optical Properties of α‐, β‐, and κ‐Ga 2 O 3
• First principles studies of the surface and opto-electronic properties of ultra-thin t-Se
• Photothermal Laser Printing of Sub‐Micrometer Crystalline ZnO Structures
• Layered SnS2 co-doped with Er3+/Yb3+ for enhanced visible-light photocatalysis
• Novel high symmetry super-hard C48 and C32 allotropes with ana and ukc original topologies: Crystal chemistry and DFT investigations
• Pressure induced evolution of anisotropic superconductivity and Fermi surface nesting in a ternary boride
• A Framework for Identifying Non-van der Waals 2D Materials
• Spin phase detection by spin current in a chiral helimagnet
• Quotient Complex Transformer (QCformer) for Perovskite Data Analysis
• Physics-informed machine learning applied to the identification of high-pressure elusive phases from spatially resolved X-ray diffraction large datasets
• Topological surface states induced by the magnetic proximity effect
• From continuum excitations to sharp magnons via transverse magnetic field in the spin-1/2 Ising-like triangular lattice antiferromagnet Na2BaCo(PO4)2
• Magnetic anisotropy related to hybridization between Fe 3d and As 4p orbitals in a bcc Fe-As thin film
• Magnetic order and excitations in the magnetically intercalated van der Waals material Cr_(1)/(4)NbSe₂
• Ab initio X-ray Near-Edge Spectroscopy of Sodium-Based Multi-Alkali Antimonides
• Ground-states of the Shastry-Sutherland Lattice Materials Gd₂Be₂GeO₇ and Dy₂Be₂GeO₇
• Coarse-grained graph architectures for all-atom force predictions
• Confinement Heteroepitaxy: Realizing Atomically Thin, Half-van der Waals Materials
• Beyond kagome: p-bands in kagome metals
• Sodium Iron(II) Pyrosilicate Na2Fe2Si2O7: A Potential Cathode Material in the Na2O-FeO-SiO2 System
• Intrinsic Magnetic Excitations and Heavy-Fermion Formation in the Frustrated Mn Pyrochlore System YMn 2+ δ Zn 20− x X x ( X = In and Al) Revealed by Nuclear Magnetic Resonance and Nuclear Quadrupole Resonance Measurements
• Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis
• Le morphotype du cheval dans l'art mobilier du Magdalénien moyen de la grotte de Las Caldas (Asturies, Espagne): analyse technique et formelle
• Correlative Microstructural Analysis of a Weathered Nantan Meteorite Fragment
• Single Step Process for Crystalline Ni-B Compounds
• Bulk transport properties of Bismuth selenide thin films approaching the two-dimensional limit
• The effect of cation order on the elasticity of omphacite from atomistic calculations
• Electric-Field Switchable Magnetic Spin Hall Effect
• Magnetic ground state and magnon-phonon interaction in multiferroic h−YMnO3
• Nonlinear Optical Probing of Ferroic-Octupolar Order Parameter in Collinear Altermagnet
• Spectroscopic characterization of iron bismuth (antimony/tantalum) pyrochlores synthesized by the molten salts method
• Synthesis, structure and magnetism of the new S=(1)/(2) kagome magnet NH₄Cu_2.5V₂O₇(OH)₂.H₂O
• From Mott Insulators to Quantum Metals
• Charge-Stripe Order and Superconductivity in Ir1−xPtxTe2
• Helical frontier orbitals of conjugated linear molecules
• EuAuSb: An odd-parity helical variation on altermagnetism
• Thermopower of the electron-doped manganese pnictide LaMnAsO
• Direct evidence for the all-in/all-out magnetic structure in the pyrochlore iridates from muon spin relaxation
• Probing a divergent van Hove singularity of graphene with a Ca2N support: A layered electride as a solid-state dopant
• Effects of stoichiometric doping in superconducting Bi-O-S compounds
• Optimizing carrier balance in CsPbBr3 nanocrystal LEDs: The role of alkyl ligands and polar electron transport layers
• Condensation of chromate into dichromate within magnesium/aluminum layered double hydroxide: An experimental and theoretical study
• Square-lattice magnetism of diaboleite Pb<mml:mrow/>2Cu(OH)<mml:mrow/>4Cl<mml:mrow/>2
• Particle-Hole Asymmetry and Pinball Liquid in a Triangular-Lattice Extended Hubbard Model within Mean-Field Approximation
• Low Resistance P-type Contacts to Monolayer WSe₂ through Chlorinated Solvent Doping
• Large magnetostriction and first-order phase transition induced by ultrahigh magnetic fields in V₆O₁₃
• Electronic band structure and exciton properties of Pna2₁ CaSnN₂
• Synergistic Role of Transition Metals and Polyanionic Frameworks in Phosphate-Based Cathode Materials for Sodium-Ion Batteries
• Interface inter-atomic electron-transition induced photon emission in contact-electrification
• Strain-Mediated Lattice Reconstruction Enhances Ferromagnetism in Cr2Ge2Te6/WTe2 van der Waals Heterobilayers
• Eldfellite NaV(SO 4 ) 2 as a versatile cathode insertion host for Li-ion and Na-ion batteries
• Cryptochalcite, K2Cu5O(SO4)5, and cesiodymite, CsKCu5O(SO4)5, two new isotypic minerals and the K–Cs isomorphism in this solid-solution series
• Ozerovaite, Na2KAl3(AsO4)4, new mineral species from Tolbachik volcano, Kamchatka peninsula, Russia
• Calciolangbeinite-O, a natural orthorhombic modification of K2Ca2(SO4)3, and the langbeinite–calciolangbeinite solid-solution system
• Universal Dynamics of Molecular Reorientation in Hybrid Lead Iodide Perovskites
• Ab initio modeling of TWIP and TRIP effects in β-Ti alloys
• How Does Intercalation Reshape Layered Structures? A First-Principles Study of Sodium Insertion in Layered Potassium Birnessite
• Phase Formation, Polymorphism, Optical Properties, and Conductivity of Nd2WO6-Based Compounds and Solid Solutions
• From spin-polarized interfaces to giant magnetoresistance in organic spin valves
• Surface chiral Abelian topological order on multilayer cluster Mott insulators
• Contrasting anisotropic electron-phonon-spin coupling in Fe₃GeTe₂ and Fe₅GeTe₂: A helicity-resolved Raman study
• High-pressure powder x-ray diffraction study of EuVO4
• Manipulation of localized excitons in CrPS₄ by temperature and magnetic field
• Eightfold fermionic excitation in a charge density wave compound
• Gold–Gold Bonding: The Key to Stabilizing the 19-Electron Ternary Phases LnAuSb (Ln = La–Nd and Sm)
• Weak phonon-mediated pairing in BiS2 superconductor from first principles
• Anisotropic Piezomagnetism in Noncollinear Antiferromagnets
• Ground state and low-temperature magnetism of the quasi-two-dimensional honeycomb compound InCu2/3V1/3O3
• Structural design and multiple magnetic orderings of the intergrowth compound Eu₂CuMn₂P₃
• Experimental and Theoretical Investigations of Electronic Structure and Photoluminescence Properties of β-Ag2MoO4 Microcrystals
• Structural refinement, morphology and photocatalytic properties of β-(Ag2−2xZnx)MoO4 microcrystals synthesized by the sonochemical method
• Structural, morphological and optical investigation of β-Ag 2 MoO 4 microcrystals obtained with different polar solvents
• Hydrothermal synthesis, structural characterization and photocatalytic properties of β-Ag2MoO4 microcrystals: Correlation between experimental and theoretical data
• Thermal transport signatures of the excitonic transition and associated phonon softening in the layered chalcogenide Ta2NiSe5
• On the structure of defects in the Fe7Mo6 μ-Phase
• Magnetism of coupled spin tetrahedra in ilinskite-type KCu5O2(SeO3)2Cl3
• Atomic level understanding of site-specific interactions in Polyaniline/TiO2 composite
• Fluorides of Silver Under Large Compression**
• Engineering local strain for single-atom nuclear acoustic resonance in silicon
• Itinerant ferromagnetism mediated by giant spin polarization of the metallic ligand band in the van der Waals magnet Fe5GeTe2
• Sparse modeling of large-scale quantum impurity models with low symmetries
• Low-energy description of the metal-insulator transition in the rare-earth nickelates
• Jeff=1/2 Hyperoctagon Lattice in Cobalt Oxalate Metal-Organic Framework
• High-Temperature Superconductivity in a Th–H System under Pressure Conditions
• Spin–Orbit-Entangled Electronic Phases in 4d and 5d Transition-Metal Compounds
• Structural phase transition and its consequences for the optical behavior of LaV1−xNbxO4
• Degenerate ground state in the classical pyrochlore antiferromagnetNa3Mn(CO3)2Cl
• Structural motifs and bonding in two families of boron structures predicted at megabar pressures
• Gate field effects on the topological insulator BiSbTeSe2 interface
• Ab initio study on the possible magnetic topological semimetallic state in MnMg₂O₄
• Highly confined phonon polaritons in monolayers of oxide perovskites
• Superconductivity in the Z2 kagome metal KV3Sb5
• New insights into the 1D carbon chain through the RPA
• Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles
• The Role of Ionic Liquid Breakdown in the Electrochemical Metallization of VO2: An NMR Study of Gating Mechanisms and VO2 Reduction
• High-field spin-flop state in green dioptase
• Cysteine and cystine adsorption on FeS2(100)
• Controlling the cation distribution and electric polarization with epitaxial strain in Aurivillius-phase Bi5FeTi3O15
• Structural evolution of amorphous polymeric nitrogen from ab initio molecular dynamics simulations and evolutionary search
• Electronic and dynamical properties of CeRh2As2: Role of Rh2As2 layers and expected orbital order
• Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from ab initio magnetic models
• Robust noncoplanar magnetism in band-filling-tuned (Nd1−xCax)2Mo2O7
• NaZnF3 as a low-pressure analog of MgSiO3
• Observation of magnetization surface textures of the van der Waals antiferromagnet FePS3 by spin Hall magnetoresistance
• Anisotropy and phonon modes from analysis of the dielectric function tensor and the inverse dielectric function tensor of monoclinic yttrium orthosilicate
• Strain-Induced Enhancement of Spin Pumping in Pt/YIG Bilayers
• Electronic properties of Pb-I deficient lead halide perovskites
• The “Rust” Challenge: On the Correlations between Electronic Structure, Excited State Dynamics, and Photoelectrochemical Performance of Hematite Photoanodes for Solar Water Splitting
• Topological Phase Transition and Phonon-Space Dirac Topology Surfaces in ZrTe5
• Strain-stabilized superconductivity
• One-dimensional electron gas in strained lateral heterostructures of single layer materials
• Superconductivity in Nb2Pd3Te5 and Chemically-Doped Ta2Pd3Te5
• Efficiently computing excitations of complex systems: linear-scaling time-dependent embedded mean-field theory in implicit solvent
• Effects of strong correlations on the nonlinear response in Weyl-Kondo semimetals
• A Bayesian Approach towards Atomically-precise Localization in Fluorescence Microscopy
• Revealing frustrated local moment model for pressurized hyperhoneycomb iridate: Paving the way toward a quantum spin liquid
• Nematic superconductivity in the topological semimetal CaSn₃
• Quantum battery based on quantum discord at room temperature
• Hydrogen-Storing Salt NaCl(H2) Synthesized at High Pressure and High Temperature
• Superconductivity of LaH10 and LaH16 polyhydrides
• Exploration of the effects of dipole-dipole interactions in Nd2Fe14B thin films based on a stochastic cutoff method with a novel efficient algorithm
• Experimental Exchange Interaction Dataset for Magnetic Materials: Spin Waves to MC Simulations
• Topological analysis of chemical bonding in the layered FePSe3 upon pressure‐induced phase transitions
• Spin Filtering in CrI3 Tunnel Junctions
• Spin reorientation and disordered rare earth magnetism in Ho 2 FeCoO 6
• Theoretical Investigation: 2D N-Graphdiyne Nanosheets as Promising Anode Materials for Li/Na Rechargeable Storage Devices
• Perpendicular magnetic anisotropy at the Fe/MgAl2O4 interface: Comparative first-principles study with Fe/MgO
• Chiral topological semimetal with multifold band crossings and long Fermi arcs
• Strong 1D localization and highly anisotropic electron–hole masses in heavy-halogen functionalized graphenes
• Low-dimensional magnetism of BaCuTe2O6
• Magnetism and anomalous transport in the Weyl semimetal PrAlGe: possible route to axial gauge fields
• Theoretical description of optical and x-ray absorption spectra of MgO including many-body effects
• Interfaces in Solid Electrolyte Interphase: Implications for Lithium-Ion Batteries
• Chemical physics of superconductivity in layered yttrium carbide halides from first principles
• Atomistic calculations of charged point defects at grain boundaries in SrTiO3
• Trimeron-phonon coupling in magnetite
• Avoided quasiparticle decay and enhanced excitation continuum in the spin-12 near-Heisenberg triangular antiferromagnet Ba3CoSb2O9
• Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units
• Ab initiocycloidal and chiral magnetoelectric responses inCr2O3
• On the influence of water on THz vibrational spectral features of molecular crystals
• High-pressure behavior ofCaMoO4
• Materials design of dynamically stable d9 layered nickelates
• Fermi-crossing Type-II Dirac fermions and topological surface states in NiTe2
• Quantum Statistical Transport Phenomena in Memristive Computing Architectures
• Possible “Magnéli” Phases and Self-Alloying in the Superconducting Sulfur Hydride
• General trends of electronic structures, superconducting pairing, and magnetic correlations in the Ruddlesden-Popper nickelate m-layered superconductors La_m+1Ni_mO_3m+1
• Spin-orbit coupling and magnetic interactions in Si(111):C,Si,Sn,Pb
• Interplay between Kitaev interaction and single ion anisotropy in ferromagnetic CrI3 and CrGeTe3 monolayers
• Observation of Nonlinear Spin-Charge Conversion in the Thin Film of Nominally Centrosymmetric Dirac Semimetal SrIrO3 at Room Temperature
• Defect chemistry in layered transition-metal oxides from screened hybrid density functional calculations
• Tuning the probability of defect formation via substrate strains in Sr2FeMoO6 films
• Accurate prediction of band gaps and optical properties of HfO2
• Dependence of nonthermal metallization kinetics on bond ionicity of compounds
• Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics foundation
• On the influence of inversion on thermal properties of magnesium gallium spinel
• DeePKS: A Comprehensive Data-Driven Approach toward Chemically Accurate Density Functional Theory
• Atomistic mechanism of perfect alignment of nitrogen-vacancy centers in diamond
• Hydrostatic pressure response of an oxide-based two-dimensional electron system
• Effects of growth orientations and epitaxial strains on phase stability of HfO2 thin films
• Low-frequency Raman signature of Ag-intercalated few-layer MoS 2
• Mechanical responses of borophene sheets: a first-principles study
• N-, P-, As-triphenylene-graphdiyne: Strong and stable 2D semiconductors with outstanding capacities as anodes for Li-ion batteries
• Phase transition in the 5d1 double perovskite Ba2CaReO6 induced by high magnetic field
• Origin of magnetic anisotropy in the spin ladder compound (C5H12N)2CuBr4
• Doubly-Resonant Photonic Crystal Cavities for Efficient Second-Harmonic Generation in III–V Semiconductors
• Trimer-based spin liquid candidate Ba4NbIr3O12
• Metalloboranes from first-principles calculations: A candidate for high-density hydrogen storage
• Non-symmorphic symmetry and field-driven odd-parity pairing in CeRh₂As₂
• Dynamics and field-induced order in the layered spinS=1/2dimer system(C5H6N2F)2CuCl4
• Massively Strained VO2 Thin Film Growth on RuO2
• Two-dimensional Cs-vacancy superstructure in iron-based superconductorCs0.8Fe1.6Se2
• Single spin-polarized Fermi surface in SrTiO3 thin films
• Infrared-pump electronic-probe of methylammonium lead iodide reveals electronically decoupled organic and inorganic sublattices
• Strain and electronic properties at the van der Waals interface of phosphorus/boron nitride heterobilayers
• Bandgap determination from individual orthorhombic thin cesium lead bromide nanosheets by electron energy-loss spectroscopy
• From first- to second-order phase transitions in hybrid improper ferroelectrics through entropy stabilization
• Structure, Stability, and Mechanical Properties of Boron-Rich Mo–B Phases: A Computational Study
• Ultra high stiffness and thermal conductivity of graphene like C3N
• Borophene as an anode material for Ca, Mg, Na or Li ion storage: A first-principle study
• Crystal symmetry determination in electron diffraction using machine learning
• Quantum-critical scale invariance in a transition metal alloy
• Novel phenomena in transition-metal oxide thin films and heterostructures with strong correlations and spin-orbit coupling
• Screened-exchange density functional theory description of the electronic structure and phase stability of the chalcopyrite materialsAgInSe2andAuInSe2
• Oxygen-vacancy tuning of magnetism in SrTi₀₇₅Fe₀₁₂₅Co₀₁₂₅O₃-[delta] perovskite
• Deep learning model for finding new superconductors
• Understanding the evolution of the magnetic ground state in Ba₄NaRu₃O₁₂
• Magnetic Pair Distribution Function and Half Polarized Neutron Powder Diffraction at the HB-2A Powder Diffractometer
• Jsymm: A Python package for symmetry analysis of exchange tensors in magnetic Hamiltonians
• Quadrupole moments in chiral materialDyFe3(BO3)4observed by resonant x-ray diffraction
• Work function and surface stability of tungsten-based thermionic electron emission cathodes
• Nanomaterials for Quantum Information Science and Engineering
• Reconstructions and Dynamics of β-Lithium Thiophosphate Surfaces
• Single-axis-dependent structural and multiferroic properties of orthorhombic RMnO3(R=Gd–Lu)
• Emergent Magnetic Structures at the 2D Limit of the Altermagnet MnTe
• Functionalization of silicon surface by thiadiazole molecule: A DFT study
• XRD study of the magnetization plateau above 40 T in the frustrated helimagnet CuGaCr₄S₈
• Electron-Phonon Coupling Mediated by Fröhlich Interaction in Rb2SnBr6 Perovskite
• X-ray free-electron laser observation of giant and anisotropic magnetostriction in β-O₂ at 110 Tesla
• Stable magnesium peroxide at high pressure
• Magnetic order and physical properties of the Kagome metal UNb₆Sn₆
• Pressure-Induced Metallization in Iron-Based Ladder Compounds Ba1−xCsxFe2Se3
• Polarizing Oxygen Vacancies in Insulating Metal Oxides under a High Electric Field
• Crystal chemistry and ab initio prediction of ultrahard rhombohedral B2N2 and BC2N
• CRYSIM: Prediction of Symmetric Structures of Large Crystals with GPU-based Ising Machines
• Multipolar Phase Transition in the 4f² fcc lattice compound PrCdNi₄
• Atomically Resolved Observation of Continuous Interfaces between an As-Grown MoS2 Monolayer and a WS2/MoS2 Heterobilayer on SiO2
• The effect of the Si/Al ratio of CHA-zeolites on thermal expansion behaviors
• Local nuclear and magnetic order in the two-dimensional spin glass Mn0.5Fe0.5PS3
• Magnetic and superconducting properties of a heavy-fermion CeCoIn5 epitaxial film probed by nuclear quadrupole resonance
• Machine‐Learning Clustering Technique Applied to Powder X‐Ray Diffraction Patterns to Distinguish Compositions of ThMn12‐Type Alloys
• Negative-chirality order in the S=12 kagome antiferromagnet CdCu3(OH)6(NO3)2·H2O
• Signatures of Orbital Order and Disorder in Fluoro-Perovskites with t_2g Electronic Degeneracies
• DFT study of tunable electronic, magnetic, thermal, and optical properties of a Ga2Si6 monolayer
• Lattice plane [wikipedia]
• Avogadro: an advanced semantic chemical editor, visualization, and analysis platform. [europepmc]
• Nanoparticle shapes by using Wulff constructions and first-principles calculations. [europepmc]
• Electronic origins of photocatalytic activity in d0 metal organic frameworks. [europepmc]
• Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals. [europepmc]
• Carbon nitride supported Fe 2 cluster catalysts with superior performance for alkene epoxidation. [europepmc]
• Essential role of hydride ion in ruthenium-based ammonia synthesis catalysts. [europepmc]
• Perovskite-polymer composite cross-linker approach for highly-stable and efficient perovskite solar cells. [europepmc]
• NASICON-type air-stable and all-climate cathode for sodium-ion batteries with low cost and high-power density. [europepmc]
• Hydroxyapatite and Fluorapatite in Conservative Dentistry and Oral Implantology-A Review. [europepmc]
• Conductive 2D metal-organic framework for high-performance cathodes in aqueous rechargeable zinc batteries. [europepmc]
• A sodium-ion sulfide solid electrolyte with unprecedented conductivity at room temperature. [europepmc]
• Semiconductor Gas Sensors: Materials, Technology, Design, and Application. [europepmc]
• Molecular representations in AI-driven drug discovery: a review and practical guide. [europepmc]
• A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer. [europepmc]
• Characterisation of oxygen defects and nitrogen impurities in TiO 2 photocatalysts using variable-temperature X-ray powder diffraction. [europepmc]
• Tuning local chemistry of P2 layered-oxide cathode for high energy and long cycles of sodium-ion battery. [europepmc]
• Dual-atom Pt heterogeneous catalyst with excellent catalytic performances for the selective hydrogenation and epoxidation. [europepmc]
• A cost-effective and humidity-tolerant chloride solid electrolyte for lithium batteries. [europepmc]
• Towards universal neural network potential for material discovery applicable to arbitrary combination of 45 elements. [europepmc]
• Rational design of a topological polymeric solid electrolyte for high-performance all-solid-state alkali metal batteries. [europepmc]
• Anion-enrichment interface enables high-voltage anode-free lithium metal batteries. [europepmc]
• A reflection on polymer electrolytes for solid-state lithium metal batteries. [europepmc]
• Scaling deep learning for materials discovery. [europepmc]
• Dopant-additive synergism enhances perovskite solar modules. [europepmc]
• Direct observation of altermagnetic band splitting in CrSb thin films. [europepmc]

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