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Structures and Absorption Optical Spectra of Silicon Cluster Si-9 via First-Principles Calculations 期刊论文
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2011, 卷号: 8, 期号: 12, 页码: 2423-2428
作者:  Li, Zhe;  Chen, Xiang-Rong;  Lan, Jun-Qing;  Bai, Yu-Lin
收藏  |  浏览/下载：101/0  |  提交时间：2021/02/02
Pseudopotential Density-Functional Theory  Langevin Molecular Dynamics Annealing Technique  Time-Dependent Local Density-Functional Formalism  Silicon Cluster  
First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System 期刊论文
Acta Physico-Chimica Sinica, 2011, 卷号: 27, 期号: 12, 页码: 2793-2798
作者:  X. M. Du;  W. H. Li;  Y. Huang;  E. D. Wu
Adobe PDF(878Kb)  |  收藏  |  浏览/下载：95/0  |  提交时间：2012/04/13
Mg(x)Ti((1-x))h(2)  Crystal Structure  Pseudopotential Plane-wave  Stabilization  Hydrogen Storage  Solid-solutions  Magnesium  Titanium  Hydride  Diffraction  Energetics  Kinetics  Behavior  Alloy  
Magnetism and phase transitions of iron under pressure 期刊论文
Journal of Physics-Condensed Matter, 2008, 卷号: 20, 期号: 42
作者:  Z. Y. Zeng;  C. E. Hu;  X. R. Chen;  L. C. Cai;  F. Q. Jing
Adobe PDF(686Kb)  |  收藏  |  浏览/下载：94/0  |  提交时间：2012/04/13
Generalized-gradient Approximation  Ab-initio  Pseudopotential  Calculations  Electronic-structure  Static Compression  Spin Transition  Surface Alloys  Lower Mantle  Earths Core  Plane-wave  
Electronic structure analysis of self-consistent embedding theory for quantum/molecular mechanics simulations 期刊论文
Physical Review B, 2008, 卷号: 78, 期号: 23
作者:  X. Zhang;  C. Y. Wang;  G. Lu
Adobe PDF(380Kb)  |  收藏  |  浏览/下载：87/0  |  提交时间：2012/04/13
Aluminium  Density Functional Theory  Electronic Density Of States  Fermi Level  Pseudopotential Methods  Energy-density Functionals  Wave Basis-set  Molecular-dynamics  Metals  Systems  
Structural and electronic properties of CaS Crystal: A density functional theory investigation 期刊论文
Physica B-Condensed Matter, 2007, 卷号: 391, 期号: 1, 页码: 193-198
作者:  Z. J. Chen;  H. Y. Xiao;  X. T. Zu
收藏  |  浏览/下载：103/0  |  提交时间：2012/04/13
Cas Crystal  Pseudopotential Approach  Electronic Structure  Transition  Pressure  Optical-absorption  State  Chalcogenides  Equations  Pressure  Sulfides  Solids  Nacl  Mgs  
First-principles study of the properties of Ni/Ni3Al interface doped with B or P 期刊论文
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2006, 卷号: 416, 期号: 1-2, 页码: 169-175
作者:  Peng, P;  Zhou, DW;  Liu, JS;  Yang, R;  Hu, ZQ
收藏  |  浏览/下载：111/0  |  提交时间：2021/02/02
Ni/Ni3Al interface  electronic structure  bond overlap population  work of separation  plane-wave pseudopotential method  
First principles study of structural, electronic and optical properties of KCl crystal 期刊论文
Chemical Physics, 2006, 卷号: 330, 期号: 1-2, 页码: 40916
作者:  Z. J. Chen;  H. Y. Xiao;  X. T. Zu
收藏  |  浏览/下载：77/0  |  提交时间：2012/04/13
Kcl Crystal  Pseudopotential Approach  Phase Transition  Optical  Property  B1-b2 Phase-transition  Pressure-induced Metallization  Inversion Pair  Potentials  Alkali-halides  Ab-initio  Nacl  Energy  Mechanism  Spectra  State  
Half-metallic ferromagnetic semiconductors of V- and Cr-doped CdTe studied from first-principles pseudopotential calculations 期刊论文
Physica B-Condensed Matter, 2005, 卷号: 366, 期号: 1-4, 页码: 62-66
作者:  K. L. Yao;  G. Y. Gao;  Z. L. Liu;  L. Zhu;  Y. L. Li
收藏  |  浏览/下载：66/0  |  提交时间：2012/04/14
Half-metallic  Diluted Magnetic Semiconductor  Ab Initio Pseudopotential  Calculations  Room-temperature  
Density functional theory investigation on structural properties of MgS crystal 期刊论文
Acta Physica Sinica, 2005, 卷号: 54, 期号: 11, 页码: 5301-5307
作者:  Z. J. Chen;  H. Y. Xiao;  X. T. Zu
收藏  |  浏览/下载：69/0  |  提交时间：2012/04/14
Mgs  First Principles Pseudopotential Method  Electronic Structure  Transition Pressure  Electronic-structure  Optical-properties  Magnesium Sulfide  Epitaxial-growth  Phase-transition  Band-structure  1st-principles  Superlattices  Substrate  Energy  
First-principles calculations for structures and absorption optical spectra of sulfur cluster S-7 期刊论文
PHYSICA B-CONDENSED MATTER, 2004, 卷号: 351, 期号: 1-2, 页码: 197-203
作者:  Chen, XR;  Cheng, Y;  Zhou, XL;  Bai, YL;  Zhu, J
收藏  |  浏览/下载：115/0  |  提交时间：2021/02/02
Pseudopotential density-functional theory  Langevin molecular dynamics  annealing technique  sulfur clusters