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Ab Initio Calculations Study of Structural and Electronic Properties of Ternary Alloy AlxIn1–xAs

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DOI: 10.4236/msa.2012.310099    4,998 Downloads   8,189 Views   Citations


First principles calculations of the structural and electronic properties of AlAs, InAs and their alloy AlxIn1–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].

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The authors declare no conflicts of interest.

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M. Ameri, F. Boufadi, A. Touia, M. Faudil, D. Hachemane, K. Boudia, A. Slamani and A. Aze-Eddine, "Ab Initio Calculations Study of Structural and Electronic Properties of Ternary Alloy AlxIn1–xAs," Materials Sciences and Applications, Vol. 3 No. 10, 2012, pp. 674-683. doi: 10.4236/msa.2012.310099.


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