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DOI 10.1103/PhysRevB.63.201312
Title Dependence of the band structure on the order parameter for partially ordered Ga{sub x}In{sub 1-x}P alloys
Creator/Author Zhang, Yong ; Mascarenhas, Angelo ; Wang, Lin-Wang
Publication Date2001 May 15
OSTI IdentifierOSTI ID: 40205592
Other Number(s)Journal ID: ISSN 0163-1829; TRN: IM200110%%826
Resource TypeJournal Article
Resource RelationJournal Name: Physical Review B; Journal Volume: 63; Journal Issue: 20; Other Information: DOI: 10.1103/PhysRevB.63.201312; Othernumber: PRBMDO000063000020201312000001; R21120PRB; PBD: 15 May 2001
Sponsoring Org(US)
Subject71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALLOYS; ATOMS; DISTRIBUTION; INTERPOLATION; ORDER PARAMETERS; VALENCE
Description/AbstractAn empirical pseudopotential method is demonstrated for realistically and accurately calculating the band structure of partially CuPt ordered Ga{sub x}In{sub 1-x}P alloys. A sufficiently large supercell of {approx}3500 atoms, with all atomic positions relaxed by applying a valence force field method, is used to simulate the (Ga,In) distribution in the partially ordered alloy with the order parameter {eta} varying from 0 to 1. While agreeing very well with experimental data in the experimentally verifiable region {eta}<0.5, our results illustrate that a commonly accepted interpolation scheme (i.e., the {eta}{sup 2} rule) is grossly inaccurate for determining certain primary band structure parameters (e.g., the band gap) between {eta}=0 and {eta}=1.
PublisherThe American Physical Society
Country of PublicationUnited States
LanguageEnglish
FormatMedium: X; Size: page(s) 201312-201312-4
System Entry Date2008 Feb 09

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