Algorithm for generating derivative structures

被引：350

作者：

Hart, Gus L. W. ^{[1
]}

Forcade, Rodney W. ^{[2
]}

机构：

[1] Brigham Young Univ, Dept Phys & Astron, Provo, UT 84602 USA

[2] Brigham Young Univ, Dept Math, Provo, UT 84602 USA

来源：

PHYSICAL REVIEW B | 2008年 / 77卷 / 22期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1103/PhysRevB.77.224115

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present an algorithm for generating all derivative superstructures-for arbitrary parent structures and for any number of atom types. This algorithm enumerates superlattices and atomic configurations in a geometry-independent way. The key concept is to use the quotient group associated with each superlattice to determine all unique atomic configurations. The run time of the algorithm scales linearly with the number of unique structures found.

引用

页数：12

共 21 条

[1]

[Anonymous], ENUMERATIVE COMBINAT

[2]

Baake M, 1997, NATO ADV SCI I C-MAT, V489, P9

[3] PI-GROUP AND SUBGROUPS .2. TABLE OF SUBGROUPS [J].

BILLIET, Y ;

LECOZ, MR .

ACTA CRYSTALLOGRAPHICA SECTION A, 1980, 36 (MAR) :242-248

[4] DERIVATIVE CRYSTAL STRUCTURES [J].

BUERGER, MJ .

JOURNAL OF CHEMICAL PHYSICS, 1947, 15 (01) :1-16

[5] Accuracy of ab initio methods in predicting the crystal structures of metals:: A review of 80 binary alloys [J].

Curtarolo, S ;

Morgan, D ;

Ceder, G .

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2005, 29 (03) :163-211

[6] STABILITY, ELECTRONIC-STRUCTURE, AND PHASE-DIAGRAMS OF NOVEL INTER-SEMICONDUCTOR COMPOUNDS [J].

FERREIRA, LG ;

WEI, SH ;

ZUNGER, A .

INTERNATIONAL JOURNAL OF SUPERCOMPUTER APPLICATIONS AND HIGH PERFORMANCE COMPUTING, 1991, 5 (01) :34-56

[7] Direct enumeration of alloy configurations for electronic structural properties [J].

Graf, PA ;

Kim, K ;

Jones, WB ;

Hart, GLW .

APPLIED PHYSICS LETTERS, 2005, 87 (24) :1-3

[8]

Hart G. L. W., UNPUB

[9] Where are nature's missing structures? [J].

Hart, Gus L. W. .

NATURE MATERIALS, 2007, 6 (12) :941-945

[10]

HOSOYA M, 1987, U RYUKYUS, V44, P11

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