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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  
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  
Weakening of the Cu/Cu(3)Sn(100) Interface by Bi Impurities 期刊论文
Journal of Electronic Materials, 2010, 卷号: 39, 期号: 8, 页码: 1277-1282
Authors:  X. Y. Pang;  P. J. Shang;  S. Q. Wang;  Z. Q. Liu;  J. K. Shang
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Dft  Bismuth  Impurity  Interface  Bonding  Solder Interconnect  Molecular-dynamics  Bismuth Solder  Embrittlement  Joints  Copper  Cu3sn  Pseudopotentials  Segregation  Fracture  
Structures and absorption spectra of sulfur cluster S(9) via first-principles calculations 期刊论文
Physica B-Condensed Matter, 2010, 卷号: 405, 期号: 1, 页码: 148-152
Authors:  J. Q. Lan;  X. R. Chen;  Y. L. Bai;  J. Zhu
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Density-functional Theory  Langevin Molecular Dynamics  Annealing  Technique  Sulfur Clusters  Local-density Approximation  Electron-gas  Ab-initio  Ci Method  Time  Pseudopotentials  Spectroscopy  Molecules  
First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO(3)-type ZnSnO(3) 期刊论文
Physical Chemistry Chemical Physics, 2010, 卷号: 12, 期号: 32, 页码: 9197-9204
Authors:  J. Zhang;  K. L. Yao;  Z. L. Liu;  G. Y. Gao;  Z. Y. Sun;  S. W. Fan
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Functional Perturbation-theory  Solids  Polarization  Lo  Pseudopotentials  Coefficients  Crystals  Exchange  Phonons  Oxides  
First principles study of interface structure and electronic property of Au/SrTiO(3)(001) 期刊论文
Computational Materials Science, 2010, 卷号: 50, 期号: 1, 页码: 98-104
Authors:  K. L. Zhao;  D. Chen;  D. X. Li
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Interface Structure  Electronic Property  Density Functional Theory  Catalytic-activity  Co Oxidation  Thin-films  Srtio3  Gold  Titania  Pseudopotentials  Temperature  Clusters  Systems