Ab initio study of the structural, electronic and optical properties of BAs and BN compounds and BNxAs1−x alloys

Abstract

In this work, we present a density-functional theory study of structural, electronic and optical properties of BAs, BN binary compounds and their ternary BNxAs1−x solid solutions. The calculations are done by using the all-electron full potential linear augmented plane-wave method (FP-LAPW) as employed in WIEN2k code. For the exchange-correlation potential, local-density approximation (LDA) and generalized gradient approximation (GGA) have been used to calculate theoretical lattice parameters, bulk modulus, and its pressure derivative. The electronic band structure of these compounds have been calculated by using the above two approximations. We have also investigated in this article the density of state and the optical properties such as the dielectric function and the refractive index of BAs, BN and BN0.25As0.75 compounds by using the above method. The results obtained for structural and electronic properties are compared with experimental data and other computational work. It has been found that the energy bands with all these approximations are similar except the band gap values. It has also been found that our results with LDA and GGA are in good agreement with other computational work wherever these are available.