Physical Properties of Ⅲ-Antiminodes—a First Principles Study  

作　　者：Rashid Ahmed Fazal-e-Aleem S.Javad Hashemifar Haris Rashid H.Akbarzadeh 

机构地区：[1]Centre for High Energy Physics University of the Punjab [2]Department of Physics,Isfahan University of Technology

出　　处：《Communications in Theoretical Physics》2009年第9期527-533,共7页理论物理通讯（英文版）

摘　　要：A comprehensive first principles study of III-Antimonide binary compounds is hardly found in literature. We report a broad study of structural and electronic properties of boron antimonide （BSb）, aluminium antimonide （AlSb）, gallium antimonide （GaSb） and indium antimonide （InSb） in zineblende phase based on density functional theory （DFT）. Our calculations are based on Full-PotentiM Lineaxized Augmented Plane wave plus local orbitals （FP- L（APWq-lo）） method. Different forms of exchange-correlation energy functional and corresponding potential are employed for structural and electronic properties. Our computed results for lattice parameters, bulk moduli, their pressure derivatives, and cohesive energy are consistent with the available experimental data. Boron antimonide is found to be the hardest compound of this group. For band structure calculations, in addition to LDA and GGA, we used GGA-EV, an approximation employed by Engel and Vosko. The band gap results with GGA-EV are of significant improvement over the earlier work.

关 键 词：III-antimonides DFT FPLAPW exchange correlation functional structural properties of solids band structure of crystalline solids 

分 类 号：O481[理学—固体物理]