FP-LMTO Calculations of Structural and Electronic Properties of Alkaline-Earth Chalcogenides Alloys AY:A = Ca, Sr, Ba; Y = S

The structural and the electronic properties of the ternary Sr sub(x)Ca sub(1-x)S, Ba sub(x)Ca sub(1-x)S and Ba sub(x)Sr sub(1-x)S alloys have been calculated using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory, within both local density approximati...

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Bibliographic Details
Published in:Materials sciences and applications 2012-12, Vol.3 (12), p.861-871
Main Authors: Ameri, Mohammed, Boudia, Keltouma, Rabhi, Abbes, Benaissa, Samir, Al-Douri, Yarub, Rais, Abdelmadjid, Hachemane, Djelloul
Format: Article
Language:English
Subjects:
Alloys
Approximation
Band structure of solids
Chalcogenides
Density
Electronic properties
Energy gaps (solid state)
Mathematical analysis
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Summary:The structural and the electronic properties of the ternary Sr sub(x)Ca sub(1-x)S, Ba sub(x)Ca sub(1-x)S and Ba sub(x)Sr sub(1-x)S alloys have been calculated using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory, within both local density approximation (LDA) and generalized gradient approximation (GGA). The calculated equilibrium lattice constants and bulk modulus are compared with previous results. The concentration dependence of the electronic band structure and the direct and indirect band gaps are investigated. Using the approach of Zunger and co-workers, the microscopic origins of the band gap bowing are investigated also. A reason is found from the comparison of our results with other theoretical calculations.
ISSN:2153-117X
2153-1188
DOI:10.4236/msa.2012.312126