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has been cited by the following article:

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

  AUTHORS: Mohammed Ameri, Keltouma Boudia, Abbes Rabhi, Samir Benaissa, Yarub Al-Douri, Abdelmadjid Rais, Djelloul Hachemane

  KEYWORDS: SrS; BaS; CaS; Semiconductors; FP-LMTO; Alloys; Bowing Parameter

  JOURNAL NAME: Materials Sciences and Applications, Vol.3 No.12, December 14, 2012

  ABSTRACT: The structural and the electronic properties of the ternary SrxCa1-xS, BaxCa1-xS and BaxSr1-xS 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.