ELECTROSTATIC ENERGY OF A COMPLEX AND INFINITELY EXTENDED ELECTRONIC SYSTEM

被引：6

作者：

BAGNO, P ^{[1
]}

DALLEROSE, LFD ^{[1
]}

TOIGO, F ^{[1
]}

机构：

[1] INFM,DIPARTIMENTO FIS G GALILEI,I-35131 PADUA,ITALY

来源：

ADVANCES IN PHYSICS | 1991年 / 40卷 / 06期

关键词：

D O I：

10.1080/00018739100101542

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Formulae concerning the evaluation of the total electrostatic energy per supercell in an infinitely extended system made up of identical atoms are developed in a consistent manner, which emphasizes and takes care of several delicate points connected with the occurrence of divergent and spurious constant terms. The treatment is carried out within a k-space formulation of density functional theory and special attention is devoted to a consistent re-derivation of the Madelung energy result of the Wigner solid associated with a realistic identical atom system. Two formulae of practical interest for computer applications are obtained and discussed.

引用

页码：685 / 718

页数：34

共 32 条

[1]

ASHCROFT NW, 1976, SOLID STATE PHYS, P555

[2] PSEUDOPOTENTIALS THAT WORK - FROM H TO PU [J].