Large-scale local-density-approximation band gap-corrected GaAsN calculations
2001; American Institute of Physics; Volume: 78; Issue: 11 Linguagem: Inglês
10.1063/1.1354162
ISSN1520-8842
Autores Tópico(s)GaN-based semiconductor devices and materials
ResumoThe 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 [a1(N)] is obtained,and it plays an important role in the band gap reduction of GaAsN.
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