Electronic Structure and Optical Spectrum of Boron Arsenide

Abstract

A first-principles self-consistent orthogonalized-plane-wave (SCOPW) energy-band calculation has been performed for cubic BAs using a nonrelativistic formalism and Slater's free-electron exchange approximation. These are the first fully self-consistent energy-band solutions reported for BAs. The imaginary part of the dielectric constant, spin-orbit splittings, effective masses, deformation energies, and the x-ray form factors (Fourier transforms of the electron charge density) have been calculated. The theoretical results are compared with the available experimental data.