Electronic Band Structure and Related Properties of Cubic A1P

A first-principles self-consistent orthogonalized-plane-wave energy-band calculation has been carried out for cubic AlP using a nonrelativistic formalism and Slater's free-electron-exchange approximation. These are the first fully convergent, fully self-consistent energy-band solutions reported for AlP. The imaginary part of the dielectric constant, spin-orbit splitting, effective masses at $k=0\mathrm{}$, and the x-ray form factors (Fourier transforms of the electron charge density) have been calculated. Since little is known experimentally about AlP, no comprehensive comparison can be made with experimental data.