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<i>Ab Initio</i> Study of Structural and Electronic Properties of Barium Chalcogenide Alloys
Department of Physics, Faculty of Sciences, University Djillali Liabes, Sidi-Bel-Abbés, Algeria
Department of Physics, Faculty of Sciences, University Djillali Liabes, Sidi-Bel-Abbés, Algeria
Department of Physics, Faculty of Sciences, University Djillali Liabes, Sidi-Bel-Abbés, Algeria
Laboratory of Communication Networks, Architecture and Multimedia, Sidi-Bel-Abbès University, Sidi-Bel-Abbès, Algeria
Department of Physics, Faculty of Sciences, University Djillali Liabes, Sidi-Bel-Abbés, Algeria
Department of Physics, Faculty of Sciences, University Djillali Liabes, Sidi-Bel-Abbés, Algeria
- 1 Department of Physics, Faculty of Sciences, University Djillali Liabes, Sidi-Bel-Abbés, Algeria
- 2 Department of Physics, Faculty of Sciences, University Djillali Liabes, Sidi-Bel-Abbés, Algeria
- 3 Department of Physics, Faculty of Sciences, University Djillali Liabes, Sidi-Bel-Abbés, Algeria
- 4 Laboratory of Communication Networks, Architecture and Multimedia, Sidi-Bel-Abbès University, Sidi-Bel-Abbès, Algeria
- 5 Department of Physics, Faculty of Sciences, University Djillali Liabes, Sidi-Bel-Abbés, Algeria
- 6 Department of Physics, Faculty of Sciences, University Djillali Liabes, Sidi-Bel-Abbés, Algeria
Materials Sciences and Applications·Volume 03 (2012)·Pages 612–618·Published 26 September 2012·DOI10.4236/msa.2012.39088
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Abstract
First-principles calculations have been used to study the structural and electronic properties of BaS 1–x Se x ternary alloy using full-potential muffin-tin orbital’s (FP-LMTO) method within density functional theory (DFT). In this approach, the local-density approximation (LDA) and generalized gradient approximation (GGA) are used for the exchange-correlation (XC) potential. The effect of composition on lattice parameter, bulk modulus, band gap and effective mass was investigated. The deviations of the lattice constant from Vegard’s law and the bulk modulus from linear concentration depend- ence were observed for BaS 1–x Se x alloy. The microscopic origins of bowing parameter were explained using approach of Zunger and co-workers. Accordance is found from the comparison of our results with other experimental and theo- retical calculations.
KeywordsSemiconductorFP-LMTOEffective Mass
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