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

Wang, Lin-Wang
March 2001
Applied Physics Letters;3/12/2001, Vol. 78 Issue 11, p1565
Academic Journal
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.


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