Self-Consistent Energy Bands and Related Properties of Boron Phosphide

Abstract

A first-principles self-consistent orthogonalized-plane-wave energy-band calculation has been performed for cubic boron phosphide (BP) using a nonrelativistic formalism and Slater's free-electron exchange approximation. These are the first fully self-consistent energy-band solutions reported for BP. 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.