Abstract: 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 zincblende phase based on density functional theory (DFT). Our calculations are based on
Full-Potential Linearized Augmented Plane wave plus local orbitals
(FP-L(APW+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.

Key words: III-antimonides, DFT, FPLAPW, exchange correlation functional, structural properties of solids, band structure of crystalline solids