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：

CLUSTERS; SI; STABILITY;

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.

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页码：9231 / 9234

页数：4

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