First-principles study on elastic properties and phase stability of III-V compounds

被引：267
|
作者：
Wang, SQ
Ye, HQ
机构：
[1] Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
[2] Rhein Westfal TH Aachen, Inst Phys Met & Met Phys, D-52056 Aachen, Germany
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2003年 / 240卷 / 01期
关键词：
D O I：
10.1002/pssb.200301861
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The results of first-principles plane-wave pseudopotential calculations of the elastic constants for a total of 25 III-V binary phases of both zincblende and wurtzite poly-types are presented. In addition, the study shows that the relaxation of internal parameters is extremely important to the accuracy of the results. A larger anisotropy factor favors the wurtzite structure while the zincblende structure is preferred for lower anisotropy factors. The boron phases have quite different behavior in both their elastic and structural properties from the other III-V compounds.
引用
收藏
页码：45 / 54
页数：10
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