%0 Journal Article
%T <i>Ab Initio</i> Study of Structural and Electronic Properties of Barium Chalcogenide Alloys
%A Mohammed Ameri
%A Amina Touia
%A Houari Khachai
%A Zoubir Mahdjoub
%A Mohamed Zoheir Chekroun
%A Amel Slamani
%J Materials Sciences and Applications
%P 612-618
%@ 2153-1188
%D 2012
%I Scientific Research Publishing
%R 10.4236/msa.2012.39088
%X First-principles calculations have been used to study the structural and electronic properties of BaS<sub>1¨Cx</sub>Se<sub>x</sub> 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<sub>1¨Cx</sub>Se<sub>x</sub> 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.
%K Semiconductor
%K FP-LMTO
%K Effective Mass
%U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=22884