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Title Large-scale local-density-approximation band gap corrected GaAsN calculations
Creator/Author Wang, Lin-Wang
Publication Date2000 Mar 01
OSTI IdentifierOSTI ID: 779729
Report Number(s)LBNL--45332
DOE Contract NumberAC03-76SF00098
Other Number(s)Journal ID: ISSN 0003-6951; APPLAB; R&D Project: 618310; TRN: AH200119%%42
Resource TypeJournal Article
Resource RelationJournal Name: Applied Physics Letters; Journal Volume: 78; Journal Issue: 11; Other Information: Journal Publication Date: Mar. 12, 2001; PBD: 1 Mar 2000
Research OrgLawrence Berkeley National Lab., CA (US)
Sponsoring OrgUSDOE Director, Office of Science. Office of Advanced Scientific Computing Research. Mathematical, Information, and Computational Sciences Division (US)
Subject36 MATERIALS SCIENCE; GALLIUM ARSENIDES; GALLIUM NITRIDES; CHARGE DENSITY; ELECTRONIC STRUCTURE; CALCULATION METHODS; ENERGY GAP
Description/AbstractA novel method is used to calculate the electronic structure of GaAsN alloy. The charge density of a thousand atom supercell is generated by patching the charge density of a small unit cell with the charge density of bulk GaAs. The LDA band gap error is corrected by modifying the nonlocal pseudopotentials. A localized nitrogen state [a{sub 1}(N)] is obtained for the first time through an ab initio quality calculation. We found that it plays an important role in the band gap reduction of GaAsN.
Country of PublicationUnited States
LanguageEnglish
FormatMedium: X; Size: vp.
System Entry Date2008 Feb 05

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