Full potential linearized augmented plane wave calculations of structural and electronic properties of BN, BP, BAs and BSb

A theoretical study of structural and electronic properties of boron compounds BN, BP, BAs and BSb is presented, using the full potential linearized augmented plane wave method. In this approach, the generalized gradient approximation was used for the exchange-correlation potential. Ground state properties such as lattice parameter, bulk modulus and its pressure derivative are calculated as well as structural transition pressure. The band structure is obtained for both zincblende and rocksalt structures. We also give the valence charge density at equilibrium lattice constant and at transition pressure. We show from the latter quantity the inverse role between cation and anion for BP, BAs and BSb. Results are discussed and compared with experimental and other theoretical data with reasonable agreement.