Artículos de revistas
First-principles calculation of the AlAs/GaAs interface band structure using a self-energy-corrected local density approximation
Fecha
2011Registro en:
EPL, v.94, n.2, 2011
0295-5075
10.1209/0295-5075/94/27001
Autor
RIBEIRO JR., M.
FONSECA, L. R. C.
FERREIRA, Luiz G.
Institución
Resumen
We apply a self-energy-corrected local density approximation (LDA) to obtain corrected bulk band gaps and to study the band offsets of AlAs grown on GaAs (AlAs/GaAs). We also investigate the Al(x)Ga(1-x)As/GaAs alloy interface, commonly employed in band gap engineering. The calculations are fully ab initio, with no adjustable parameters or experimental input, and at a computational cost comparable to traditional LDA. Our results are in good agreement with experimental values and other theoretical studies. Copyright (C) EPLA, 2011