Ab initio prediction of the structure of glide set dislocation cores in GaAs

被引：20

作者：

Beckman, SP

Xu, X

Specht, P

Weber, ER

Kisielowski, C

Chrzan, DC ^{[1
]}

机构：

[1] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA

[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Sci Mat, Berkeley, CA 94720 USA

[3] Univ Calif Berkeley, Lawrence Berkeley Lab, Natl Ctr Electron Microscopy, Berkeley, CA 94720 USA

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2002年 / 14卷 / 48期

关键词：

D O I：

10.1088/0953-8984/14/48/302

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structures of the glide set partial dislocations in GaAs are predicted using an ab initio electronic structure total energy method employing ultrasoft pseudopotentials. The single- and double-period reconstructions of the 90degrees partial dislocations are found to be nearly degenerate in energy. The structure of the 30degrees beta-dislocation is found to agree qualitatively with an experimentally determined structure.

引用

页码：12673 / 12680

页数：8

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[1] Variable gravity effects on thermal instability in a porous medium with internal heat source and inclined temperature gradient [J].