First-principles studies on the oxygen vacancy formation in α-Na 2 FePO 4 F and (3-Na2FePO4F

Structural, electronic and diffusion properties of new two-dimensional materials: Li3CrMnX4 (X = S, O)

Precisely Tunable Instantaneous Carbon Rearrangement Enables Low-Working-Potential Hard Carbon Toward Sodium-Ion Batteries with Enhanced Energy Density

Exploring high-valence element doping in LLZO electrolytes: Effects on phase transition and lithium-ion conductivity

Structural, Electronic and Diffusion Properties of New Two-Dimensional Materials: Li3CrMnX4 (X = S, O)

Melting Temperature of Iron Under the Earth’s Inner Core Condition from Deep Machine Learning

Exploring the Relationship between Composition and Li-Ion Conductivity in the Amorphous Li-La-Zr-O System

Influence of Zr aggregation on Li-ion conductivity of amorphous solid-state electrolyte Li-La-Zr-O

Principal component analysis enables the design of deep learning potential precisely capturing LLZO phase transitions

Large second-harmonic generation and linear electro-optic effect in the bulk kagome lattice compound Nb₃MX₇ (M = Se, S, Te; X = I, Br)

Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH6 octahedra

Strain effects on the lattice thermal conductivity of monolayer CrOCl: A first-principles study

Effects of Strain and Doping on Two-Dimensional Honeycomb Compounds Formed by in, Sn and Sb

Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH6 octahedra

Deep-learning-based prediction of the tetragonal→cubic transition in davemaoite

High-throughput screening for boride superconductors

First-Principles Studies on the Oxygen Vacancy Formation in Α-Na2fepo4f and Β-Na2fepo4f

Solid-State Lithium Batteries with Ultrastable Cyclability: An Internal-External Modification Strategy

SiFeN₆-graphene: A promising dual-atom catalyst for enhanced CO₂-to-CH₄ conversion

Exploring High-Valence Element Doping in Llzo Electrolytes: Effects on Phase Transition and Lithium-Ion Conductivity

Effect of boron content on the electrochemical properties of layered Li_x(B_yC_1-y)₂ anodes with 5-, 6-, and 8-membered-ring structure

2D-Mn₂C₁₂: An Optimal Electrocatalyst with Nonbonding Multiple Single Centers for CO₂-to-CH₄ Conversion

High-Throughput Screening for Boride Superconductors

First-Principles Insight into the Impact of Oxygen Substitution in Na₃V₂(PO₄)₂F₃ Cathodes on the Structural Evolution, Redox Mechanism, and Na-Ion Migration

NiB monolayer: A topological metal with high NORR electrocatalytic perfomance

Prediction of superconductivity in metallic boron-carbon compounds from 0 to 100 GPa by high-throughput screening

Structural prediction of Fe-Mg-O compounds at super-Earth's pressures

Effect of doping on the phase stability and superconductivity in LaH₁₀

Prediction of superconductivity in metallic boron-carbon compounds from 0 to 100 GPa by high-throughput screening

Sifen6-Graphene: A Promising Dual-Atom Catalyst for Enhanced Co2-to-CH4 Conversion

Room-temperature ferromagnetic half metal in (C, Mn) co-doped orthorhombic ZnO with large magneto-crystalline anisotropy energy

Effect of Doping on the phase stability and Superconductivity in LaH10

Ground and excited states of even-numbered Hubbard ring at half-filling: comparison of the extended Gutzwiller approach with exact diagonalization

Effect of nitrogen doping and pressure on the stability of LuH3

Effect of nitrogen doping and pressure on the stability of cubic LuH3

<i>Cmc</i>2₁-CdO: Emerging direct band gap semiconductor with ultrahigh mobility and enhanced visible-light optical absorptions

Superconductivity in the Li-B-C system at 100 GPa

Predicting the Lithium-Vacancy Arrangements of Layered Cathode Materials by a Voronoi Finite Element Method

A rotationally invariant approach based on Gutzwiller wave function for correlated electron systems

High-density Fe single atoms anchored on D-2-Fe2C12 monolayer materials for N2 reduction to NH3 with high activity and selectivity

High-Throughput Screening of Strong Electron-Phonon Couplings in Ternary Metal Diborides

Deep learning interatomic potential for Ca-O system at high pressure

Selective Spin Injection of G-Sic6 Monolayer for Dioxygen Activation

Formation of oxygen vacancies in Li-rich Mn-based cathode material Li1.167Ni0.167Co0.167Mn0.5O2

First-principles study of direct band gap semiconductors XS2 (X = Zr and Hf) with orthorhombic symmetry

High-throughput screening of strong electron-phonon couplings in ternary metal diborides

Monolayer MSi2P4 (M = V, Nb, and Ta) as Highly Efficient Sulfur Host Materials for Lithium-Sulfur Batteries

The Gutzwiller conjugate gradient minimization method for correlated electron systems

Charge Compensation Mechanisms and Oxygen Vacancy Formations in LiNi1/3Co1/3Mn1/3O2: First-Principles Calculations

Quantum spin Hall effect in tilted penta silicene and its isoelectronic substitutions

High-Density Fe Single Atoms Anchored on 2d-Fe2c12 Monolayer Materials for N2 Reduction to Nh3 with High Activity and Selectivity

Direct synthesis of single-crystal bilayer graphene on various dielectric substrates

Structure and motifs of iron oxides from 1 to 3 TPa

Structural Evolution, Redox Mechanism, and Ionic Diffusion in Rhombohedral Na2FeFe(CN)(6) for Sodium-Ion Batteries: First-Principles Calculations

Boosting Reversibility and Stability of Li Storage in SnO2-Mo Multilayers: Introduction of Interfacial Oxygen Redistribution

Tuning the electron transport behavior at Li/LATP interface for enhanced cyclability of solid-state Li batteries

Effect of Charge Non-Uniformity on the Lithium Dendrites and Improvement by the LiF Interfacial Layer

First-Principles Studies on the Formation of Oxygen Vacancies in Li2CoSiO4

Electronic structures and defect properties of lithium-rich manganese-based ternary material Li1.208Ni0.333Co0.042Mn0.417O2

Unconventional iron-magnesium compounds at terapascal pressures

Formation of oxygen vacancies in Li2FeSiO4: first-principles calculations

Engineering Na+-layer spacings to stabilize Mn-based layered cathodes for sodium-ion batteries

Properties of lithium phosphorus oxynitride (LiPON) solid electrolyte - Li anode interfaces

Prediction of crystal structures and motifs in the Fe-Mg-O system at Earth's core pressures

First-Principles Observation of Bonded 2D B4C3 Bilayers

Strain modulated quantum spin Hall effect in monolayer NiB

Significant second-harmonic generation and bulk photovoltaic effect in trigonal selenium and tellurium chains

Robust quantum anomalous Hall effect in a pentagonal MoS2 monolayer grown on CuI(001) substrates

Achieving over 90 % initial Coulombic efficiency and highly stable Li storage in SnO2 by constructing interfacial oxygen redistribution in multilayers

Identifying a Li-rich superionic conductor from charge-discharge structural evolution study: Li2MnO3

Influence of the Fe-Si-O framework in crystal structure on the phase stability and electrochemical performance of Li2FeSiO4 cathode

Mn4+-Substituted Li-Rich Li1.2Mn0.43+Mnx4+Ti0.4-xO2 Materials with High Energy Density

Ab initio calculations on the electronic structures and electrochemical properties of LiVO2 and NaVO2

Stabilizing the crystal structures of NaFePO4with Li substitutions

Rational integration of spatial confinement and polysulfide conversion catalysts for high sulfur loading lithium-sulfur batteries

Anionic Redox Processes in Maricite- and Triphylite-NaFePO4 of Sodium-Ion Batteries

Tuning Oxygen Redox Reaction through the Inductive Effect with Proton Insertion in Li-Rich Oxides

ReaxFF Molecular Dynamics Simulations on Silicon Suboxide as Anode Material for Lithium-Ion Batteries

HOT Graphene and HOT Graphene Nanotubes: New Low Dimensional Semimetals and Semiconductors

New Dimorphs of Na5V(PO4)(2)F-2 as an Ultrastable Cathode Material for Sodium-Ion Batteries

Dependence of Electronic and Optical Properties of MoS2 Multilayers on the Interlayer Coupling and Van Hove Singularity

Electronic and optical properties of graphane, silicane, MoS2 homo-bilayers and hetero-bilayers

Novel Ordered Rocksalt-Type Lithium-Rich Li2Ru1-xNixO3-δ (0.3 ≤ x ≤ 0.5) Cathode Material with Tunable Anionic Redox Potential

Large second-harmonic generation and linear electro-optic effect in trigonal selenium and tellurium

Structural and electronic properties of T graphene nanotubes: a first-principles study

Generalized stacking fault energies of Cr23C6 carbide: A first-principles study

Impact of Structural Transformation on Electrochemical Performances of Li-Rich Cathode Materials: The Case of Li2RuO3

Comparative study on the electronic structures and redox reactions in LiCrX2 and NaCrX2 (X = O and S)

Anomalous thermal stability in supergiant onion-like carbon fullerene

Large magneto-optical effects and magnetic anisotropy energy in two-dimensional Cr2Ge2Te6

Silicene adsorption on the bismuth-passivated Si(111)3×3 surface: A first-principles study

Magnetocrystalline anisotropy in YCo5 and ZrCo5 compounds from first-principles real-space pseudopotentials calculations

Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations

Fe-Si networks and charge/discharge-induced phase transitions in Li2FeSiO4 cathode materials

Structural stabilities and electrochemistry of Na2FeSiO4polymorphs: first-principles calculations

New structures of Fe3S for rare-earth-free permanent magnets

Identifying the Structural Evolution of the Sodium Ion Battery Na2FePO4F Cathode

Electronic Properties of Vanadium Atoms Adsorption on Clean and Graphene-Covered Cu(111) Surface

Phase transitions in MgSiO3post-perovskite in super-Earth mantles

Quantum anomalous Hall insulator phase in asymmetrically functionalized germanene

Two-dimensional metallicity and ferromagnetic ordering in monoatomic-thick Ce layer on Si(111)

Cr3+ and Nb5+ co-doped Ti2Nb10O29 materials for high-performance lithium-ion storage

A scheme for the generation of Fe-P networks to search for low-energy LiFePO4 crystal structures

Ammonia Electrosynthesis with High Selectivity under Ambient Conditions via a Li+ Incorporation Strategy

Structures, phase transitions, and magnetic properties of Co3Si from first-principles calculations

An Efficient Scheme for Crystal Structure Prediction Based on Structural Motifs

Exploration of crystal structures and phase transitions in Hf3N4

First-principle study of structure stability and electronic structures of gamma graphyne derivatives

Exploring new phases of Fe3-xCoxC for rare-earth-free magnets

Epitaxial growth and intrinsic nature of molybdenum disulfide on graphite

Cr0.5Nb24.5O62Nanowires with High Electronic Conductivity for High-Rate and Long-Life Lithium-Ion Storage

An improved genetic algorithm for crystal structure prediction

Adsorption of C20on two-dimensional materials

Electronic structures of solids made of C20clusters

Electronic properties of a new structured Sin/O superlattice

Fe-Si networks in Na2FeSiO4 cathode materials

Robust diamond-like Fe-Si network in the zero-strain NaxFeSiO4cathode

Formation of star nanowires of sulfur-doped zinc oxide: Ab initio calculations

Zero-Strain Na2FeSiO4as Novel Cathode Material for Sodium-Ion Batteries

Synthesis, electronic structure and luminescence properties of color-controllable Dy3+/Eu3+-codoped CaWO4 phosphors

Blue-emitting Ca5(PO4)3Cl:Eu2+phosphor for near-UV pumped light emitting diodes: Electronic structures, luminescence properties and LED fabrications

Synthesis and Reaction Mechanism of Novel Fluorinated Carbon Fiber as a High-Voltage Cathode Material for Rechargeable Na Batteries

Defective Ti2Nb10O27.1: an advanced anode material for lithium-ion batteries

Exploration of tetrahedral structures in silicate cathodes using a motif-network scheme

Quantum Spin Hall States in Stanene/Ge(111)

Structure, electronic properties, luminescence and chromaticity investigations of rare earth doped KMgBO3 phosphors

Electronic structure and luminescence properties of Tb3+ -activated NaBaBO3 green-emitting phosphor

Structural and electronic properties of Li-ion battery cathode material MoF3 from first-principles

Adsorption of alkali, alkaline-earth, simple and 3 d transition metal, and nonmetal atoms on monolayer MoS2

Hybrid functional studies on the optical and electronic properties of graphane and silicane

Ru0.01Ti0.99Nb2O7 as an intercalation-type anode material with a large capacity and high rate performance for lithium-ion batteries

An efficient blue-emitting Sr-5(PO4)(3)Cl:Eu2+ phosphor for application in near-UV white light-emitting diodes

Band gap control and transformation of monolayer-MoS2-based hetero-bilayers

Interlayer coupling of a direct van der Waals epitaxial MoS2/graphene heterostructure

Understanding the role of silicon oxide shell in oxide-assisted SiNWs growth

Synthesis of one-dimensional copper sulfide nanorods as high-performance anode in lithium ion batteries

Understanding the structural and electronic properties of the cathode material NaFeF3 in a Na-ion battery

Novel electronic structures of superlattice composed of graphene and silicene

Hybrid density functional investigations of Li2MSiO4 (M = Mn, Fe and Co) cathode materials

An adaptive genetic algorithm for crystal structure prediction

Structural and electronic properties of hydrogenated bilayer boron nitride

Structural and electronic properties of germanene/ MoS2 monolayer and silicene/MoS2 monolayer superlattices

Insights into electrochemical performance of Li2FeSiO 4 from first-principles calculations

Impact of Surface Dipole on Resonant Electron Injection in Scanning Tunneling Spectroscopy

Structural and Electronic Properties of Superlattice Composed of Graphene and Monolayer MoS2

In situ electrochemical XAFS studies on an iron fluoride high-capacity cathode material for rechargeable lithium batteries

Understanding the high capacity of Li2FeSiO4: In situ XRD/XANES study combined with first-principles calculations

Structural stability and electronic and magnetic properties of fluorinated bilayer graphene

First-principles investigation on the lithium ion insertion/extraction in trirutile LixFeF3

Effects of Na substitution on Li ion migration in Li2CoSiO 4 cathode material

First-principles investigations on the Na2MnPO4F as a cathode material for Na-ion batteries

Tunable band gap in half-fluorinated bilayer graphene under biaxial strains

First-principles studies on the structural and electronic properties of Li-ion battery cathode material CuF2

Half-metallic ferromagnetism in Ag-doped ZnO: An ab initio study

First-principles studies of the hydrogenation effects in silicene sheets

Structural and electronic properties of Al-doped spinel LiMn2O4

Structural properties and energetics of Li2FeSiO4 polymorphs and their delithiated products from first-principles

The structural stability and electronic properties of monolayer BC2N

Magnetism of Mg atomic chains on the NaCl(100) surface

Electronic and magnetic properties of silicon adsorption on graphene

Strain-tunable band gap of hydrogenated bilayer graphene

Identification of post-pyrite phase transitions in SiO2 by a genetic algorithm

Adsorption of selenium atoms at the Si(111)-7 x 7 surface: A combination of scanning tunnelling microscopy and density functional theory studies

Size-dependent elastic properties of single-walled ZnO nanotubes: A first-principles study

First-principles calculations of magnetism of Fe atomic sheet

A novel Li(2)FeSiO(4)/C composite: Synthesis, characterization and high storage capacity

Ab initio study on the lithiation mechanism of Mg2Si electrode

Structural design and two-dimensional conductivity of sheet-tube frameworks

Structural and electronic properties of Li-ion battery cathode material FeF3

Energetics of local clusters in Cu64.5 Zr35.5 metallic liquid and glass

Ab initio study on the structural and electronic properties of Li3GaP2 compared with Li3GaN2

Surface-passivation-induced metallic and magnetic properties of ZnO graphitic sheet

Structural and dynamical heterogeneity in molten Si-rich oxides

First-principles study on the structural, elastic, and electronic properties of γ-LiAlO2

Effects of Na-substitution on structural and electronic properties of Li2CoSiO4 cathode material

Structural stabilities, electronic structures and lithium deintercalation in LixMSiO4 (M = Mn, Fe, Co, Ni): A GGA and GGA + U study

Elastic properties and electronic structures of CdCNi3: A comparative study with MgCNi3

Electronic structure and magnetic state of InCNi3

Ab initio study on the Li deintercalation in ternary lithium nitridocuprate Li2.5Cu0.5N

The elastic behavior in Ni monocrystal: Nonlinear effects

Structural and electronic properties of the Li-ion battery cathode material LixCoSiO4

Ab initio study on the structural and elastic properties of MAlSi (M=Ca, Sr, and Ba)