A genetic algorithm based inverse band structure method for semiconductor alloys

被引：40

作者：

Kim, K ^{[1
]}

Graf, PA ^{[1
]}

Jones, WB ^{[1
]}

机构：

[1] Natl Renewable Energy Lab, Golden, CO 80401 USA

来源：

JOURNAL OF COMPUTATIONAL PHYSICS | 2005年 / 208卷 / 02期

关键词：

genetic algorithms; inverse problem; material design; electronic structure; pseudopotentials; optimization;

D O I：

10.1016/j.jcp.2005.03.005

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 and accurate method for searching for atomic configurations with target band structure properties. Our approach to this inverse problem is to search the atomic configuration space by repeatedly applying a forward solver, guiding the search toward the optimal configuration using a genetic algorithm. For the forward solver, we relax the atomic positions, then solve the Schrodinger equation using a fast empirical pseudopotential method. We employ a hierarchical parallelism for the combined forward solver and genetic algorithm. This enables the optimization process to run on many more processors than would otherwise be possible. We have optimized AlGaAs alloys for maximum bandgap and minimum bandgap for several given compositions and discuss the results. This approach can be generalized to a wide range of applications in material design. (c) 2005 Elsevier Inc. All rights reserved.

引用

页码：735 / 760

页数：26

共 23 条

[1] Parallel empirical pseudopotential electronic structure calculations for million atom systems
Canning, A
Wang, LW
Williamson, A
Zunger, A
[J]. JOURNAL OF COMPUTATIONAL PHYSICS, 2000, 160 (01) : 29 - 41
[2] 1ST-PRINCIPLES CALCULATION OF ALLOY PHASE-DIAGRAMS - THE RENORMALIZED-INTERACTION APPROACH
FERREIRA, LG
WEI, SH
ZUNGER, A
[J]. PHYSICAL REVIEW B, 1989, 40 (05) : 3197 - 3231
[3] STABILITY, ELECTRONIC-STRUCTURE, AND PHASE-DIAGRAMS OF NOVEL INTER-SEMICONDUCTOR COMPOUNDS
FERREIRA, LG
WEI, SH
ZUNGER, A
[J]. INTERNATIONAL JOURNAL OF SUPERCOMPUTER APPLICATIONS AND HIGH PERFORMANCE COMPUTING, 1991, 5 (01): : 34 - 56
[4] QUANTUM-CONFINEMENT-INDUCED GAMMA-]U-CHI TRANSITION IN GAAS/ALGAAS QUANTUM FILMS, WIRES, AND DOTS
FRANCESCHETTI, A
ZUNGER, Z
[J]. PHYSICAL REVIEW B, 1995, 52 (20): : 14664 - 14670
[5] The inverse hand-structure problem of finding an atomic configuration with given electronic properties
Franceschetti, A
Zunger, A
[J]. NATURE, 1999, 402 (6757) : 60 - 63
[6] The gambler's ruin problem, genetic algorithms, and the sizing of populations
Harik, G
CantuPaz, E
Goldberg, DE
Miller, BL
[J]. PROCEEDINGS OF 1997 IEEE INTERNATIONAL CONFERENCE ON EVOLUTIONARY COMPUTATION (ICEC '97), 1997, : 7 - 12
[7] Ab initio design of perovskite alloys with predetermined properties:: The case of Pb(Sc0.5Nb0.5)O3 -: art. no. 095503
Iñiguez, J
Bellaiche, L
[J]. PHYSICAL REVIEW LETTERS, 2001, 87 (09) : 955031 - 955034
[8] Combined electronic structure and evolutionary search approach to materials design -: art. no. 255506
Jóhannesson, GH
Bligaard, T
Ruban, AV
Skriver, HL
Jacobsen, KW
Norskov, JK
[J]. PHYSICAL REVIEW LETTERS, 2002, 88 (25) : 2555061 - 2555065
[9] EFFECT OF INVARIANCE REQUIREMENTS ON ELASTIC STRAIN ENERGY OF CRYSTALS WITH APPLICATION TO DIAMOND STRUCTURE
KEATING, PN
[J]. PHYSICAL REVIEW, 1966, 145 (02): : 637 - &
[10] Prediction of charge separation in GaAs/AlAs cylindrical nanostructures
Kim, JN
Wang, LW
Zunger, A
[J]. PHYSICAL REVIEW B, 1997, 56 (24) : R15541 - R15544

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