Physical Properties of III-Antiminodes --- a First Principles Study

A comprehensive first principles study of III-Antimonide binary compounds ishardly found in literature. We report a broad study of structural and electronicproperties of boron antimonide (BSb), aluminium antimonide (AlSb), galliumantimonide (GaSb) and indium antimonide (InSb) in zincblende phase based on density functional theory (DFT). Our calculations are based onFull-Potential Linearized Augmented Plane wave plus local orbitals(FP-L(APW+lo)) method. Different forms of exchange-correlation energyfunctional and corresponding potential are employed for structural andelectronic properties. Our computed results for lattice parameters, bulkmoduli, their pressure derivatives, and cohesive energy are consistent withthe available experimental data. Boron antimonide is found to be the hardestcompound of this group. For band structure calculations, in addition to LDAand 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.