H. Xue

发表

Reconstruction and electronic properties of β-Li3PS4|Li2S interface

Cheng-dong Wei, H. Xue, Zhou Li, 2021, Journal of Physics D: Applied Physics.

Lattice structures and electronic properties of WZ-CuInS 2 /WZ-CdS interface from first-principles calculations

H. Xue, F. Tang, Hong-Xia Liu, 2016 .

Molecular dynamics simulations of void shrinkage in γ-TiAl single crystal

Z. Rui, H. Xue, F. Tang, 2015 .

Molecular dynamics simulations of void growth in γ-TiAl single crystal

Z. Rui, H. Xue, F. Tang, 2014 .

The effect of stretching or buckling behavior on the charge distribution of C, Si, P and S single atom chains

H. Xue, F. Tang, Sheng-Ling Ma, 2018, Journal of Physics Communications.

Cluster expansion Monte Carlo study of indium-aluminum segregation and homogenization in CuInSe2-CuAlSe2 pseudobinary alloys.

H. Xue, F. Tang, J. Aarons, 2020, Physical chemistry chemical physics : PCCP.

First-Principles Simulations for CuInGaSe 2 (CIGS) Solar Cells

J. Liu, H. Xue, F. Tang, 2019 .

Phase diagram of the CulnSe2-CuGaSe2 pseudobinary system studied by combined ab initio density functional theory and thermodynamic calculation

H. Xue, F. Tang, Yu Zhang, 2014 .

Bonding and electronic properties of the Cu2ZnSnS4 /WZ–ZnO interface from first-principles calculations

H. Xue, F. Tang, Hong-Xia Liu, 2016 .

Al-Doped CuInSe2: An Ab Initio Study of Structural and Electronic Properties of a Photovoltaic Material

H. Xue, F. Tang, Wenjiang Lu, 2012 .

Orientation Effects of CH3NH3+ on CH3NH3PbI3 Stability and Photoelectric Properties

H. Xue, F. Tang, Jun Zhou, 2016 .

Effect of pressure-induced structural phase transition on electronic and optical properties of perovskite CH3NH3PbI3

H. Xue, F. Tang, Lifuzi Wang, 2019, Materials Science in Semiconductor Processing.

Electronic properties and lattice configurations of Au/CH3NH3PbI3 interface

H. Xue, F. Tang, Yu-Wen Cheng, 2017 .

Unveiling passivation roles of PEA+ in CsPbI2Br surface

H. Xue, Yutong Yang, Jun Hu, 2022, Chemical Physics.

Insight into electronic structure and photocatalytic character of GaSe/MoS2 heterostructure by first-principles investigation

H. Xue, Junqiang Ren, Xin Guo, 2022, Solid State Communications.

Charge fluctuation of simple substances in 3-dimensional lattices

H. Xue, F. Tang, Xiaoyong Yao, 2022, Computational and Theoretical Chemistry.

Effects of vertical strain and electric field on the electronic properties and interface contact of graphene/InP vdW heterostructure

H. Xue, F. Tang, Lingxia Li, 2021 .

First-principles study on electronic properties and lattice configurations of Ni3S2/LiAlO2 interface towards lithium ions storage

Yu-Xia Hu, Cheng-dong Wei, H. Xue, 2022, Solid State Ionics.

Effects of IIIA element doping on structure stability, electronic structure and optical properties of T-carbon

H. Xue, F. Tang, Xuefeng Lu, 2021 .

First-principles calculation of sulfur–selenium segregation in ZnSe1−xSx: The role of lattice vibration

H. Xue, F. Tang, Wenjiang Lu, 2015 .

Effects of crystallographic orientation, temperature and void on tensile mechanical properties of Ni-Co single crystal nanopillars

P. La, Hui Li, H. Xue, 2021, Journal of Alloys and Compounds.

Effect of temperature on the distribution and inhomogeneity degree of Se-S atoms in CuIn(Se1−xSx)2 alloys

H. Xue, F. Tang, Yudong Feng, 2016 .

Charge inhomogeneity of carbon

H. Xue, F. Tang, X. Yao, 2020, Journal of physics. Condensed matter : an Institute of Physics journal.

Zirconium-enhan ced segregation tendency of solutes X and Zr-X co-segregation induced synergistic/antagonistic effects on Ni Σ5 [001](210) grain boundary

H. Xue, Yaqiao Wu, Junqiang Ren, 2022, Materials Today Communications.

Unraveling the formation mechanism of hydrogenated vacancy at γ-Ni/γ'-Ni3Al phase interface and its roles in interfacial stability and strength

H. Xue, F. Tang, Xuefeng Lu, 2021 .

Tensile mechanical performance of Al/Ni dissimilar metals bonded by self-propagating exothermic reaction based on molecular dynamics simulation

H. Xue, F. Tang, Chaowu Zhang, 2021 .

Effects of grain size and temperature on mechanical properties of nano-polycrystalline Nickel-cobalt alloy

H. Xue, F. Tang, Yutian Ding, 2020 .

Segregation of alloying elements and their effects on the thermodynamic stability and fracture strength of γ-Ni/γ′-Ni3Al interface

H. Xue, F. Tang, Xuefeng Lu, 2020, Journal of Materials Science.

Hydrogenated vacancy induced changes in thermodynamic stability and mechanical properties of Re-containing γ-Ni/γ'-Ni3Al phase interface

H. Xue, F. Tang, Junqiang Ren, 2023, Computational Materials Science.

Structure‐composition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys

Xiuyan Li, C. Lei, H. Xue, 2021, Journal of Physics and Chemistry of Solids.

The effect of solute segregation on stability and strength of Cu symmetrical tilt grain boundaries from the first-principles study

H. Xue, Fuling Tang, Xuan Luo, 2022, Journal of Materials Research and Technology.

Enhanced electrochemical performance and storage mechanism of LiFePO4 doped by Co, Mn and S elements for lithium-ion batteries

Xin Guo, P. La, Hui Li, 2021 .

Research on the electronic properties of graphene/β-Si3N4 (0001) heterojunction

H. Xue, F. Tang, Xuefeng Lu, 2020, Vacuum.

Research on electronic structure and optical characteristic of S-adsorbed 3C–SiC

H. Xue, F. Tang, Xuefeng Lu, 2020 .

First-principles calculation of stability, electronic and optical properties of PCBM-adsorbed MAPbI3 surface

H. Xue, F. Tang, Lifuzi Wang, 2019, Materials Research Express.

Lattice structures and electronic properties of WZ-CuInS2/MoS2 interface from first-principles calculations

H. Xue, F. Tang, Hong-Xia Liu, 2015 .

Phase equilibrium of Cd 1– x Zn x S alloys studied by first-principles calculations and Monte Carlo simulations

H. Xue, F. Tang, Yudong Feng, 2016 .

Lattice structures and electronic properties of MO/MoSe2 interface from first-principles calculations

H. Xue, F. Tang, Yu Zhang, 2015 .

Deformation Behavior of Pure Titanium With a Rare HCP/FCC Boundary: An Atomistic Study

H. Xue, Yutian Ding, Xiaobo Zhang, 2020, Materials Research.

Shear-strain induced structural relaxation of Cu Σ3 [110](112) symmetric tilt grain boundary: The role of foreign atoms and temperature

Xiuyan Li, H. Xue, F. Tang, 2021 .

Shear deformation mechanical performance of Ni–Co alloy nanoplate by molecular dynamics simulation

H. Xue, F. Tang, Yutian Ding, 2021, Modern Physics Letters B.

Effect of solute atoms on grain boundary stability of nanocrystalline Ni–Co alloy

H. Xue, Yutian Ding, Junqiang Ren, 2022, Journal of Materials Science.

Generalized stacking fault energies, cleavage energies, ionicity and brittleness of Cu(Al/Ga/In)Se2 and CuGa(S/Se/Te)2

Z. Rui, W. Lu, H. Xue, 2014 .

Inhomogeneities of charge distribution in porous graphitic carbon nitride g-CxNy nanosheets

H. Xue, F. Tang, D. Fan, 2020 .

Effect of structural phase transformations under pressure on electronic and optical properties of CuInS 2

H. Xue, F. Tang, Yu-Wen Cheng, 2017 .

Electronic and optical properties of SnO2 (110)/MAPbI3 (100) interface by first-principles calculations

Fengjuan Si, H. Xue, F. Tang, 2018, Materials Research Express.

Phase equilibrium of a CuInSe2–CuInS2 pseudobinary system studied by combined first-principles calculations and cluster expansion Monte Carlo simulations

Zhi Yuan Rui, Fu Cheng Wan, Z. Rui, 2014 .

Electronic and optical properties of the SnO2/CsPbI3 interface: Using first principles calculations

H. Xue, F. Tang, Wei-Ping Hu, 2021, Catalysis Today.

First-principles study on electronic properties and lattice structures of WZ-ZnO/CdS interface

H. Xue, F. Tang, Hong-Xia Liu, 2016 .

First-Principles Calculations for the Interfaces of Perovskite Solar Cells

H. Xue, F. Tang, Ying Tian, 2021, Advances in Sustainable Energy.

Electronic properties of NiO (1 1 0)/CH3NH3PbI3 (1 0 0) interface from the first-principles calculations

H. Xue, F. Tang, Fengjuan Si, 2018, Chemical Physics Letters.

Electronic and optical properties of the wurtzite-ZnO/CH3NH3PbI3 interface: first-principles calculations

H. Xue, F. Tang, Yu-Wen Cheng, 2017, Journal of Materials Science.

Passivation for Cu2ZnSnS4/WZ-ZnO interface states: From the first principles calculations

H. Xue, F. Tang, Hong-Xia Liu, 2017 .

Solute segregation induced stabilizing and strengthening effects on Ni Σ3 [110](111) symmetrical tilt grain boundary in nickel-based superalloys

H. Xue, F. Tang, Xuefeng Lu, 2021 .

Segregation behavior of alloying elements at Ni Σ5 [001](210) symmetrical tilt grain boundary in nickel-based superalloys and their stabilization and strengthening mechanisms for the grain boundary

H. Xue, F. Tang, Xuefeng Lu, 2021, Materials Chemistry and Physics.

Theoretical study on adsorption structures and electrical properties of Cu (110) with [Cu(μ-HCOO) (OH)2]2

H. Xue, Fenning Zhao, F. Tang, 2023, Physica B: Condensed Matter.

Coupling effect and charge redistribution of cyclo[18]carbons and cyclocarbon oxides on NaCl surface

H. Xue, F. Tang, Z. Liang, 2020 .

Passivation effect of Cl, F and H atoms on CuIn0.75Ga0.25Se2 (1 1 2) surface

H. Xue, F. Tang, Sheng-Ling Ma, 2018, Applied Surface Science.

Temperature effects on distribution and inhomogeneous degree of In–Ga atoms in CuIn1−xGaxSe2 alloys

H. Xue, F. Tang, Y. D. Feng, 2016 .

Structure stability, electronic property and voltage profile of LiFe1−nNnP1−mMmO4 olivine cathode material

H. Xue, F. Tang, Xin Guo, 2021, Rare Metals.

Effects of Transition Metal Segregation on the Thermodynamic Stability and Strength of Ni Σ11 [110](113) Symmetrical Tilt Grain Boundary

H. Xue, Junqiang Ren, Fuling Tang, 2023, SSRN Electronic Journal.

Interstitial doping of K and Mn induced structural distortion and electronic properties changes in all‐inorganic CsPbI2Br perovskite

H. Xue, F. Tang, Junpeng An, 2022, Materials Research Express.

Electronic and optical properties of CH3NH3Pb1-xAgxI3 from the first-principles calculations

H. Xue, F. Tang, J. L. Liu, 2018 .

Strengthening mechanism of NiCoAl alloy induced by nanotwin under Hall-Petch effect

H. Xue, Junqiang Ren, Xin Guo, 2023, International Journal of Mechanical Sciences.

Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates.

Chris-Kriton Skylaris, M. Krompiec, H. Xue, 2017, Physical chemistry chemical physics : PCCP.

Lattice Structures, Electronic Properties and Lithium-ion Transport Dynamics of Li10SnP2S12/Li interface

Cheng-dong Wei, H. Xue, F. Tang, 2023, Surfaces and Interfaces.

Atomistic Simulation of Tribology Behaviors Of Ti-Based Feconiti High Entropy Alloy Coating During Nanoscratching

H. Xue, Junqiang Ren, Rui Yang, 2023, SSRN Electronic Journal.

Effects of Zr-Re/W co-segregation behavior on the thermodynamic stability and fracture strength of γ-Ni/γ'-Ni3Al interface

H. Xue, F. Tang, Xuefeng Lu, 2021 .

Nonmetallic trace elements induced rhenium co-segregation in nickel Σ5 [001](210) symmetrical tilt grain boundary

H. Xue, Junqiang Ren, Fuling Tang, 2023, Journal of Materials Research and Technology.

First-principles investigation of the optical properties of CuIn(SxSe1–x)2

Z. Rui, H. Xue, F. Tang, 2013 .

Dynamics of Edge Dislocation in Ti–O Single Crystal Alloys at the Atomic Scale

H. Xue, Junqiang Ren, Fuling Tang, 2022, physica status solidi (b).

Effect of Al Segregation on Mechanical Properties and Deformation Mechanism of Nanocrystalline NiCoAl

H. Xue, Junqiang Ren, Xin Guo, 2023, Crystal Growth & Design.

Preparation and application of nano-Ni–Co alloy

H. Xue, Junqiang Ren, Xin Guo, 2023, Journal of Nanoparticle Research.

Structural and magnetic effects on thermal emittance of La1−xSrxMnO3 from the first principles calculation

H. Xue, F. Tang, Yudong Feng, 2015 .

Inhomogeneous charge distribution of simple substances

Cheng-dong Wei, H. Xue, Wenmin Ye, 2021, International Journal of Modern Physics B.

Effect of Intragranular Solute Atom Segregation on the Mechanical Properties of the Ni–Co Alloy

H. Xue, Junqiang Ren, Xin Guo, 2023, Journal of Physical Chemistry C.

Tensile mechanical performance of Ni–Co alloy nanowires by molecular dynamics simulation

H. Xue, Yutian Ding, Xuefeng Lu, 2019, RSC advances.

Effect of polymerization statistics on the electronic properties of copolymers for organic photovoltaics

Chris-Kriton Skylaris, J. Dziedzic, M. Krompiec, 2017 .

Insight into the Electronic Properties of Semiconductor Heterostructure Based on Machine Learning and First-Principles.

P. La, H. Xue, Junqiang Ren, 2023, ACS applied materials & interfaces.

First-principles study on discharge electrochemical performance of layered two-dimensional FeS2 cathode

Cheng-dong Wei, H. Xue, F. Tang, 2023, Computational Materials Science.

First-principles study on lattice structures and electronic properties of Li1/2La1/2TiO3/Li2S interface

Cheng-dong Wei, H. Xue, F. Tang, 2021, Solid State Ionics.

Insights into the electrochemical properties of Li2FeS2 after FeS2 discharging.

Cheng-dong Wei, H. Xue, Fumin Tang, 2023, Physical chemistry chemical physics : PCCP.

Effects of defect states on the performance of CuInGaSe 2 solar cells

H. Xue, Yudong Feng, Wang Fu-cheng, 2014 .

First-principles investigation of structural phase transitions and electronic properties of CuGaSe2 up to 100 GPa

H. Xue, F. Tang, Yudong Feng, 2013 .

The controllable electronic characteristics and Schottky barrier of graphene/GaP heterostructure via interlayer coupling and in-plane strain

Lin Li, H. Xue, Junqiang Ren, 2022, Materials Science and Engineering: B.

Functional groups and vertical strain regulate the electronic properties of Nb2NT2/MoTe2 heterojunction

Lin Li, H. Xue, Junqiang Ren, 2023, Materials Science and Engineering: B.

Double strengthening induced by grain boundary segregation of solute elements in gradient nano Ni-Co alloys.

H. Xue, Junqiang Ren, Xin Guo, 2023, Physical chemistry chemical physics : PCCP.

Turning electronic performance and Schottky barrier of graphene/β-Si3N4 (0001) heterostructure by external strain and electric field

Hui Li, H. Xue, Lingxia Li, 2021 .

First-Principles Study of Electronic Properties of SnO2/CsPbI2Br Interface

H. Xue, F. Tang, Wei-Ping Hu, 2021, Journal of Electronic Materials.

Manganese doping mechanism in a CsPbI2Br photovoltaic material: a first-principles study.

H. Xue, F. Tang, Ying Tian, 2019, Physical chemistry chemical physics : PCCP.

Configuration Dependent Electronic and Optical Properties of WZ-CuInS 2

H. Xue, F. Tang, Yu-Wen Cheng, 2016 .

Effect of initial temperature on the plastic deformation of Al/Ni self-propagation welding by molecular dynamics study

H. Xue, Junqiang Ren, Fuling Tang, 2023, Modern Physics Letters B.

First-principles study on the adsorption structure and electrical properties of P2S5-adsorbed Li2S(110) surface

Cheng-dong Wei, H. Xue, Zhou Li, 2021, Surface Science.