Ab Initio Calculations Study of Structural and Electronic Properties of Ternary Alloy Al_xIn_1–xAs

Mohammed Ameri, Fatima Boufadi, Amina Touia, Meriem Faudil, Djelloul Hachemane, Keltouma Boudia, Amel Slamani, Adjadj Aze-Eddine

Physics department, Faculty of science, Djillali Liabes University of Sidi Bel Abbes, Algeria.
Physics Department, Faculty of Science, Djillali Liabes University, Sidi Bel Abbes, Algeria.

DOI: 10.4236/msa.2012.310099                

Abstract

First principles calculations of the structural and electronic properties of AlAs, InAs and their alloy Al_xIn_1–xAs have been performed using the full-potential linear muffin-tin orbital (FP-LMTO) [1] method within density functional theory (DFT) [2,3]. We used the local density approximation (LDA) [4] within the generalized gradient correction (GGA) [5] to calculate the electronic structure at equilibrium volume. The effect of composition on lattice constants, bulk modulus and band gap were investigated. Deviations of the lattice constants from Vegard’s law and the bulk modulus were observed for this alloy. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers [6-9].

Keywords

FP-LMTO; DFT, Arsenide Compounds; Band Gap Bowing; Effective Masses

Conflicts of Interest

The authors declare no conflicts of interest.

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