EFFICIENT BRILLOUIN-ZONE AVERAGING IN SURFACE FORCE CALCULATIONS

被引：2

作者：

FEIBELMAN, PJ

机构：

[1] Sandia National Laboratories, Albuquerque

来源：

PHYSICAL REVIEW B | 1992年 / 45卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.45.3842

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Pulay corrections to the force components parallel to the plane of a crystal surface can be calculated simply, knowing only the wave functions corresponding to wave vectors in the irreducible portion of the surface Brillouin zone.

引用

页码：3842 / 3844

页数：3

共 7 条

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[3] Forces in molecules
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[4] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS
KOHN, W
SHAM, LJ
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[5] Lundqvist S., 1983, THEORY INHOMOGENEOUS
[6] AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY
PULAY, P
[J]. MOLECULAR PHYSICS, 1969, 17 (02) : 197 - &
[7] Pulay P., 1977, APPL ELECT STRUCTURE, P153

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