Efficient calculation of Madelung constants for cubic crystals

被引：13
|
作者：
Gaio, Michele [1 ]
Silvestrelli, Pier Luigi [1 ,2 ]
机构：
[1] Univ Padua, Dipartimento Fis G Galilei, I-35131 Padua, Italy
[2] DEMOCRITOS Natl Simulat Ctr, I-34014 Trieste, Italy
来源：
PHYSICAL REVIEW B | 2009年 / 79卷 / 01期
关键词：
caesium compounds; lattice constants; lattice energy; sodium compounds;
D O I：
10.1103/PhysRevB.79.012102
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A very simple and efficient numerical method for evaluating the Madelung constants for cubic crystals, using cubes of increasing size, is proposed. The results of successful applications to the NaCl and CsCl ionic crystals, representative perovskite cubic lattices, and to a simple cubic metal are reported.
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页数：3
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