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 antimoni...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.展开更多
文摘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.
