AN EFFICIENT NUMERICAL-METHOD TO CALCULATE SHAPE TRUNCATION FUNCTIONS FOR WIGNER-SEITZ ATOMIC POLYHEDRA

被引：70

作者：

STEFANOU, N ^{[1
]}

AKAI, H ^{[1
]}

ZELLER, R ^{[1
]}

机构：

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

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1990年 / 60卷 / 02期

关键词：

D O I：

10.1016/0010-4655(90)90009-P

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We present an efficient numerical method to calculate shape truncation functions for Wigner-Seitz atomic polyhedra in crystalline solids. We apply our method to the case of simple cubic (SC), face centered cubic (FCC) and body centered cubic (BCC) lattices. A straightforward comparison of our results and of those obtained by other numerical techniques with the exact ones, analytically known in some simple cases, shows the efficiency and high accuracy of our method. © 1990.

引用

页码：231 / 238

页数：8

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