<i>Ab Initio</i>Study of Structural and Electronic Properties of Barium Chalcogenide Alloys

作     者：Mohammed Ameri Amina Touia Houari Khachai Zoubir Mahdjoub Mohamed Zoheir Chekroun Amel Slamani 

作者机构：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 

出 版 物：《Materials Sciences and Applications》 (材料科学与应用期刊（英文）)

年 卷 期：2012年第3卷第9期

页      面：612-618页

学科分类：07[理学] 0702[理学-物理学] 

主　　题：Semiconductor FP-LMTO Effective Mass 

摘      要：First-principles calculations have been used to study the structural and electronic properties of BaS1–xSex 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 BaS1–xSex 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.