First-principles calculations of the structural and electronic properties of AlN, GaN, InN, AlGaN and InGaN
Journal
International Journal of Nanoelectronics and Materials (IJNeaM)
Date Issued
2009-01
Author(s)
Abbès Beloufa
University of Sidi Bel Abbes
Zouaoui Bensaad
University of Sidi Bel Abbes
Bel-Abbes Soudini
University of Sidi Bel Abbes
Nadir Sekkal
Ecole Normale Superieure De I'Enseignement Technique
Abdelallah Bensaad
University of Sidi Bel Abbes
Hamza Abid
University of Sidi Bel Abbes
Abstract
First principles calculations are carried out for A1N, GaN, InN, A1Gan and InGaN in various crystal structures. The computational method used to investigate the structural and the electronic properties is the full potential linear muffin-tin orbital (FP-LMTO) augmented by a plane-wave basis (PLW). Exchange-correlation has been accounted for within LDA using hte exchange-correlation potential calculated by Vosko et al. and Perdew et al. The latter parameterisation takes into consideration the generalized gradient approximation (GGA). The results of the calculated properties for the considered compounds in the zincblende and wurtzite phases are discussed and compared to the theoretical works as well as to the experimental data. We have also applied this computational method to A1GaN and InGaN alloys to check its transferability to predict the structural and electronic properties from those of their parent compounds.