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 50 条

[1] BRILLOUIN-ZONE DEMONSTRATOR
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[2] ON THE BRILLOUIN-ZONE INTEGRATION
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[3] BRILLOUIN-ZONE DOUBLE INTEGRALS
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[4] BRILLOUIN-ZONE TREATMENT IN TOTAL ENERGY CALCULATIONS OF PEIERLS DISTORTED CHAINS
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[6] SPECIAL DIRECTIONS FOR BRILLOUIN-ZONE INTEGRATION - APPLICATION TO DENSITY-OF-STATES CALCULATIONS
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[10] BRILLOUIN-ZONE INTEGRATION BY FOURIER QUADRATURE - SPECIAL POINTS FOR SUPERLATTICE AND SUPERCELL CALCULATIONS
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