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A 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.
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| Authors: |
Wang, Lin-Wang
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| Publication Date: | 2000 Mar 01 |
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| OSTI Identifier: | 779729 |
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| Report Number(s): | LBNL--45332 |
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| DOE Contract Number: | AC03-76SF00098 |
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| Resource Type: | Journal Article |
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| Resource Relation: | Journal Name: Applied Physics Letters; Journal Volume: 78; Journal Issue: 11; Other Information: Journal Publication Date: Mar. 12, 2001; PBD: 1 Mar 2000 |
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| Research Org: | Lawrence Berkeley National Lab., CA (US) |
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| Sponsoring Org: | USDOE Director, Office of Science. Office of Advanced Scientific Computing Research. Mathematical, Information, and Computational Sciences Division (US) |
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| Country of Publication: | United States |
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| Language: | English |
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| Format: | Size: vp. |
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| Other Number(s): | Journal ID: ISSN 0003-6951; APPLAB; R&D Project: 618310; TRN: AH200119%%42 |
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| Subject: | 36 MATERIALS SCIENCE; GALLIUM ARSENIDES; GALLIUM NITRIDES; CHARGE DENSITY; ELECTRONIC STRUCTURE; CALCULATION METHODS; ENERGY GAP |
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| Update Date: | 2009 Dec 16 |
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