Nonorthogonal tight-binding molecular-dynamics scheme for silicon with improved transferability

被引：78
|
作者：
Menon, M
Subbaswamy, KR
机构：
[1] Department of Physics and Astronomy, University of Kentucky, Lexington
来源：
PHYSICAL REVIEW B | 1997年 / 55卷 / 15期
关键词：
D O I：
10.1103/PhysRevB.55.9231
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A previously proposed [Phys. Rev. B 50, 11 577 (1994)] generalized tight-binding theory for silicon incorporating explicit use of nonorthogonality of the basis is modified to improve transferability. Better agreement is obtained over the original scheme for bond lengths, high-pressure bulk phases, and vibrational frequencies.
引用
收藏
页码：9231 / 9234
页数：4
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