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Large-scale local-density-approximation band gap corrected GaAsN calculations

Description/Abstract

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.

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

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