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Understanding the Behavior of Native Point Defects in ZrC by First-Principles Calculations 期刊论文
Journal of the American Ceramic Society, 2014, 卷号: 97, 期号: 12, 页码: 4024-4030
Authors:  Y. H. Zhang;  J. M. Wang;  B. Liu;  J. Y. Wang;  H. B. Zhang
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Generalized Gradient Approximation  Transition-metal Carbides  Minimum  Energy Paths  Elastic Band Method  Saddle-points  Diffusion  Dynamics  Carbon  Pseudopotentials  Irradiation  
Prediction of superconductivity of Ta2AlC: in situ Raman spectrometry and density functional investigations 期刊论文
Journal of Raman Spectroscopy, 2014, 卷号: 45, 期号: 2, 页码: 202-207
Authors:  H. M. Xiang;  J. M. Wang;  Y. Chen;  J. Y. Wang;  Y. C. Zhou
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Ternary Carbide  Max Phase  Electron-phonon Coupling  Superconductivity  Transition-temperature  m(n+1)Ax(n) Phases  Max Phases  Scattering  Pseudopotentials  Dependence  Dynamics  Progress  Phonons  
Ab initio calculations of quantum transport of Au-GaN-Au nanoscale junctions 期刊论文
Rsc Advances, 2014, 卷号: 4, 期号: 94, 页码: 51838-51844
Authors:  T. Zhang;  Y. Cheng;  X. R. Chen
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Negative Differential Resistance  Molecular-transport  Conductance  Pseudopotentials  Device  
Theoretical characterization on intrinsic ferrimagnetic phase in nanoscale laminated Cr2GeC 期刊论文
Solid State Communications, 2013, 卷号: 174, 页码: 43-49
Authors:  N. Li;  C. C. Dharmawardhana;  K. L. Yao;  W. Y. Ching
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Max Phase  Structure Property  Electronic Structure  Mechanical-properties  Electronic-structure  Elastic-moduli  Stability  Ni3al  Pseudopotentials  1st-principles  Pressure  Alloys  Cr2nb  
Theoretical investigations of interstitial atoms in bcc metals: Local lattice distortion and diffusion barrier 期刊论文
Computational Materials Science, 2012, 卷号: 58, 页码: 67-70
Authors:  C. X. Li;  H. B. Luo;  Q. M. Hu;  F. X. Yin;  O. Umezawa;  R. Yang
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Transition Metals  Interstitial Atom  Lattice Distortion  Diffusion  Barrier  First-principles Calculations  Initio Molecular-dynamics  Total-energy Calculations  Wave Basis-set  Pseudopotentials  Transition  Alloys  Carbon  System  
Relative strength of phase stabilizers in titanium alloys 期刊论文
Physical Review B, 2012, 卷号: 85, 期号: 21
Authors:  B. E. Tegner;  L. G. Zhu;  G. J. Ackland
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Crystal-structures  Structure Maps  Approximation  Metals  Zr  Ti  Hf  
Thermoelastic parameter alpha K-T of sodium chloride at high pressure and high temperature 期刊论文
Journal of Physics and Chemistry of Solids, 2012, 卷号: 73, 期号: 8, 页码: 992-998
Authors:  X. W. Sun;  X. R. Chen;  J. Zhu;  Q. F. Chen;  L. C. Cai;  F. Q. Jing
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Inorganic Compounds  Ab Initio Calculations  High Pressure  Thermodynamic Properties  Molecular-dynamics Simulation  Density-functional Theory  Equation-of-state  Alkali-halides  Thermodynamic Properties  Elevated-temperatures  Thermal Expansivity  Bulk Modulus  Ionic Solids  Nacl  
Probing the structural and electronic properties of lanthanide-metal-doped silicon clusters: M@Si(6) (M = Pr, Gd, Ho) 期刊论文
Physics Letters A, 2011, 卷号: 375, 期号: 30-31, 页码: 2836-2844
Authors:  H. F. Li;  X. Y. Kuang;  H. Q. Wang
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Density Functional Theory  M@si(6)(-) (m = Pr  Gd  Photoelectron Spectra  Ho) Clusters  Electronic Properties  Correlation-energy  Basis-sets  Si  Density  Pseudopotentials  Approximation  Exchange  Anions  Atoms  
The half-metallic properties and geometrical structures of cubic BaMnO(3) and BaTiO(3)/BaMnO(3) superlattice 期刊论文
Journal of Applied Physics, 2011, 卷号: 109, 期号: 8
Authors:  N. Li;  K. L. Yao;  Z. Y. Sun;  L. Zhu;  G. Y. Gao
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Batio3 Thin-films  Electronic-structure  Dielectric-properties  Ferroelectricity  Polarization  
Anatase TiO(2) Crystal Facet Growth: Mechanistic Role of Hydrofluoric Acid and Photoelectrocatalytic Activity 期刊论文
Acs Applied Materials & Interfaces, 2011, 卷号: 3, 期号: 7, 页码: 2472-2478
Authors:  H. M. Zhang;  Y. Wang;  P. R. Liu;  Y. H. Han;  X. D. Yao;  J. Zou;  H. M. Cheng;  H. J. Zhao
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Anatase Tio(2)  Microspheres  Nanocrystals  {001} Facets  Photoelectrocatalysis  Exposed 001 Facets  Photocatalytic Degradation  Surface Fluorination  Nanotube Arrays  Film Electrodes  Visible-light  Nanosheets  Percentage  Microspheres  Fabrication