TITLE

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

AUTHOR(S)
Wang, Lin-Wang
PUB. DATE
March 2001
SOURCE
Applied Physics Letters;3/12/2001, Vol. 78 Issue 11, p1565
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The electronic structure of a GaAsN alloy is calculated using a 4096 atom supercell, with a 70 Ry plane wave basis cutoff and Ga atom 3d electrons as valence electrons. The charge density of this supercell is generated by patching the charge density of a small unit cell with the charge density of bulk GaAs. The local-density-approximation band gap error is corrected by modifying the nonlocal pseudopotentials. A localized nitrogen state [a[sub 1](N)] is obtained,and it plays an important role in the band gap reduction of GaAsN. © 2001 American Institute of Physics.
ACCESSION #
4715104

 

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