CALCULATION OF SHAPE-TRUNCATION FUNCTIONS FOR VORONOI POLYHEDRA

被引：58

作者：

STEFANOU, N ^{[1
]}

ZELLER, R ^{[1
]}

机构：

[1] FORSCHUNGSZENTRUM JULICH,INST FESTKORPERFORSCH,W-5170 JULICH,GERMANY

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1991年 / 3卷 / 39期

关键词：

D O I：

10.1088/0953-8984/3/39/006

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We develop a new efficient method for calculating the shape-truncation functions of arbitrary Voronoi polyhedra by combining analytical and numerical techniques. Applications are presented for cells of cubic symmetry as well as for hexagonal close-packed (HCP) atomic polyhedra with different values of the c/a ratio. We also discuss an efficient way for performing three-dimensional integrations in electronic-structure calculations (e.g. solve Poisson's equation) using shape functions.

引用

页码：7599 / 7606

页数：8

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