已发表成果:
WOK 论文 182 篇;中文核心 18 篇;其它论文 3 篇;
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 Nb<sub>3</sub>MX<sub>7</sub> (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
SiFeN<sub>6</sub>-graphene: A promising dual-atom catalyst for enhanced CO<sub>2</sub>-to-CH<sub>4</sub> 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<sub>x</sub>(B<sub>y</sub>C<sub>1-y</sub>)<sub>2</sub> anodes with 5-, 6-, and 8-membered-ring structure
2D-Mn<sub>2</sub>C<sub>12</sub>: An Optimal Electrocatalyst with Nonbonding Multiple Single Centers for CO<sub>2</sub>-to-CH<sub>4</sub> Conversion
High-Throughput Screening for Boride Superconductors
First-Principles Insight into the Impact of Oxygen Substitution in Na<sub>3</sub>V<sub>2</sub>(PO<sub>4</sub>)<sub>2</sub>F<sub>3</sub> 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 LaH<sub>10</sub>
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>2<sub>1</sub>-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
Electronic Properties of Vanadium Atoms Adsorption on Clean and Graphene-Covered Cu(111) Surface
Identifying the Structural Evolution of the Sodium Ion Battery Na2FePO4F Cathode
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
Hybrid functional studies on the optical and electronic properties of graphane and silicane
Adsorption of alkali, alkaline-earth, simple and 3 d transition metal, and nonmetal atoms on monolayer MoS2
Ru0.01Ti0.99Nb2O7 as an intercalation-type anode material with a large capacity and high rate performance for lithium-ion batteries
Interlayer coupling of a direct van der Waals epitaxial MoS2/graphene heterostructure
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
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
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
Magnetism of Mg atomic chains on the NaCl(100) surface
The structural stability and electronic properties of monolayer BC2N
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
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
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)
富锂锰基三元材料Li1.167Ni0.167Co0.167Mn0.5O2中的氧空位形成
物理学报,1000-3290,2022-09-05.富锂锰基三元材料Li1.167Ni0.167Co0.167Mn0.5O2中的氧空位形成:第一性原理计算
物理学报,1000-3290,2022-05-25.Li3N与Na3P的物理性质的对比研究
厦门大学学报(自然科学版),0438-0479,2022-03-28.富锂锰基三元材料Li1.208Ni0.333Co0.042Mn0.417O2的电子结构和缺陷性质
物理学报,1000-3290,2021-06-29.ANiN(A=Li,Na,Mg,Ca)的结构、热力学、弹性和电子性质的第一性原理研究(英文)
电化学,1006-3471,2021-06-28.锂磷氧氮(LiPON)固态电解质与Li负极界面特性研究
物理学报,1000-3290,2021-02-22.锂磷氧氮(LiPON)固态电解质与Li负极界面特性
物理学报,1000-3290,2021-02-22.厦门大学百年校庆物理天文专辑·编者按
中国科学:物理学 力学 天文学,1674-7275,2021-02-10.晶体结构预测的新方法和典型应用
中国科学:物理学 力学 天文学,1674-7275,2021-01-27.碱金属掺杂橄榄石型NaFePO4的第一性原理研究
厦门大学学报(自然科学版),0438-0479,2019-07-28.gamma石墨炔衍生物结构稳定性和电子结构的第一性原理研究
物理学报,1000-3290,2017-05-20.钠离子电池正极材料MoF6的第一性原理研究
厦门大学学报:自然科学版,0438-0479,2017.单层二硫化钼光学性质的第一性原理计算
厦门大学学报(自然科学版),0438-0479,2014-07-28.表面氢化的双层氮化硼的结构和电子性质
物理学报,1000-3290,2014-01-08.Al掺杂的尖晶石型LiMn_2O_4的结构和电子性质
物理学报,1000-3290,2012.二维BC_2N薄片的结构稳定性和电子性质
物理学报,1000-3290,2011.Ⅳ族元素掺杂的α-Fe的第一性原理研究
厦门大学学报(自然科学版),0438-0479,2011.Fe原子薄片的磁性:第一性原理计算
物理学报,1000-3290,2011.三种类石墨烯中单空位和双空位的形成:第一性原理计算
计算物理,1001-246X,2025-01-09.大学物理课程思政发展研究(2018—2023年)——基于CiteSacep的文章可视化分析
物理与工程,1009-7104,2024-10-15.Na2FeSiO4正极材料:结构及内在Fe-Si框架的多样性
中国化学会第30届学术年会摘要集-第二十九分会:电化学材料,,2016-07-01.