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

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:
Publication Date:
OSTI Identifier:
779729
Report Number(s):
LBNL--45332
Journal ID: ISSN 0003-6951; APPLAB; R&D Project: 618310; TRN: AH200119%%42
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
Subject:
36 MATERIALS SCIENCE; GALLIUM ARSENIDES; GALLIUM NITRIDES; CHARGE DENSITY; ELECTRONIC STRUCTURE; CALCULATION METHODS; ENERGY GAP