First-principles study on the boron antimony compound

The structural, electronic, elastic and optical properties of the boron antimony (BSb) compound are investigated by first-principles pseudopotential method. The calculations show the structural phase transition from the zincblende (ZB) to the rocksalt (RS) structures at the transition pressure of 56 GPa and with a volume reduction of 13%. The ground-state, electronic and optical properties, i.e. the lattice constant, elastic constants, band structure, reflectivity and the refractive index, are calculated using the plane-wave pseudopotential method within the density functional theory. We discuss our results and compare them with other theoretical studies. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)