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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页码：5345 / 5348
页数：4
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