Simple calculation of Madelung constants

被引:30
作者
Harrison, WA [1 ]
机构
[1] Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA
来源
PHYSICAL REVIEW B | 2006年 / 73卷 / 21期
关键词
D O I
10.1103/PhysRevB.73.212103
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
It is found that direct Madelung sums within a sphere of large radius R obtained with a laptop converge rapidly if, and only if, one calculates also the charge Q of the cluster, and adds a shell of charge -Q at radius R. A simple program running through the lattice provides Madelung potentials within a part in a thousand of the correct values in a few seconds of computation. It is illustrated for perovskite lattices. The corresponding calculation for a metal, positive charges embedded in a constant compensating negative charge distribution, is similarly successful.
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页数:2
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共 9 条
[1]   Determining point charge arrays that produce accurate ionic crystal fields for atomic cluster calculations [J].
Derenzo, SE ;
Klintenberg, MK ;
Weber, MJ .
JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (05) :2074-2081
[2]  
Ewald PP, 1921, ANN PHYS-BERLIN, V64, P253
[3]  
Fuchs K., 1936, Proc. R. Soc. Lond. A, V153, P622
[4]  
Harrison W., 1999, Elementary Electronic Structure, DOI 10.1142/4121
[5]   MADELUNG CONSTANTS FOR SEVERAL STRUCTURES [J].
JOHNSON, QC ;
TEMPLETON, DH .
JOURNAL OF CHEMICAL PHYSICS, 1961, 34 (06) :2004-&
[6]   ELECTROSTATIC POTENTIALS USING DIRECT-LATTICE SUMMATIONS [J].
MARATHE, VR ;
LAUER, S ;
TRAUTWEIN, AX .
PHYSICAL REVIEW B, 1983, 27 (08) :5162-5165
[7]  
MOTT NF, 1958, THEORY PROPERTIES ME, P142
[8]  
OKeeffe M., 1981, Struct. Bond. Cryst., P299
[9]   MADELUNG EFFECTS AT CRYSTAL-SURFACES - IMPLICATIONS FOR PHOTOEMISSION [J].
WATSON, RE ;
DAVENPORT, JW ;
PERLMAN, ML ;
SHAM, TK .
PHYSICAL REVIEW B, 1981, 24 (04) :1791-1797