CONVERGENCE OF FORCE CALCULATIONS FOR NONCRYSTALLINE SI

被引：26

作者：

DRABOLD, DA

DOW, JD

FEDDERS, PA

CARLSSON, AE

SANKEY, OF

机构：

[1] WASHINGTON UNIV, DEPT PHYS, ST LOUIS, MO 63130 USA

[2] ARIZONA STATE UNIV, DEPT PHYS, TEMPE, AZ 85287 USA

来源：

PHYSICAL REVIEW B | 1990年 / 42卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.42.5345

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We compare the forces generated by various angle-dependent potentials and by ab initio band-structure calculations with a limited number of k points. In cells with 32 and 54 atoms we find substantial errors for all of the angle-dependent-force models, as well as for the band-structure forces with very few k points. © 1990 The American Physical Society.

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收藏

页码：5345 / 5348

页数：4

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