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Phase transition and elastic properties of BeO under pressure from first-principles calculations 期刊论文
Physica B-Condensed Matter, 2009, 卷号: 404, 期号: 14-15, 页码: 1940-1946
作者:  B. R. Yu;  J. W. Yang;  H. Z. Guo;  G. F. Ji;  X. R. Chen
Adobe PDF(277Kb)  |  收藏  |  浏览/下载：83/0  |  提交时间：2012/04/13
First-principles Calculations  Phase Transitions  Elastic Properties  Beo  Beryllium-oxide  Single-crystal  Thermodynamic Properties  Electronic-properties  Theoretical Hardness  Superhard Materials  Hexagonal Beo  Boron-nitride  Ground-state  Stability  
First-principles calculations for electronic and optical properties of the zinc-blende structured BeS compound under pressure 期刊论文
Chinese Physics B, 2009, 卷号: 18, 期号: 10, 页码: 4443-4448
作者:  H. Yang;  J. Chang;  Z. Li;  X. R. Chen
Adobe PDF(858Kb)  |  收藏  |  浏览/下载：139/0  |  提交时间：2012/04/13
Density Functional Theory  Electronic Structure  Optical Properties  High Pressure  Bes  Beryllium Chalcogenides Bes  Ground-state Properties  Phase-transition  Band-structure  Ab-initio  Thermodynamic Properties  Elastic Properties  Bete  Approximation  Constants  
Nature of the ferromagnetic behavior and possible occurrence of the ferrimagnetic phase transition in genuinely organic molecule-based assemblages with an S=1 and S=1/2 antiferromagnetic alternating spin chain: A Green's function approach 期刊论文
Journal of Physical Chemistry A, 2008, 卷号: 112, 期号: 27, 页码: 6205-6210
作者:  H. H. Fu;  K. L. Yao;  Z. L. Liu
Adobe PDF(200Kb)  |  收藏  |  浏览/下载：123/0  |  提交时间：2012/04/13
Nitrophenyl Nitronyl Nitroxide  Simple Classical Pictures  Numerical-calculations  Composite Molecules  Magnetic-properties  Building-blocks  Ground-state  Component  Model  System  
Plane-wave pseudopotential study on mechanical and electronic properties for IV and III-V crystalline phases with zinc-blende structure 期刊论文
Physical Review B, 2002, 卷号: 66, 期号: 23
作者:  S. Q. Wang;  H. Q. Ye
收藏  |  浏览/下载：69/0  |  提交时间：2012/04/14
Ground-state Properties  Ab-initio Calculations  Microscopic Theory  Lattice-dynamics  Sic Polytypes  Bulk Modulus  Semiconductors  Diamond  Gan  Transformation