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

Mohammed Ameri, Keltouma Boudia, Abbes Rabhi, Samir Benaissa, Yarub Al-Douri, Abdelmadjid Rais, Djelloul Hachemane
2012 Materials Sciences and Applications  
The structural and the electronic properties of the ternary Sr x Ca 1-x S, Ba x Ca 1-x S and Ba x Sr 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
more » ... 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.
doi:10.4236/msa.2012.312126 fatcat:y7wgd3okardutac65w66akxohq