Energy-Band Structure of BeS, BeSe, and BeTe

Abstract

A first-principles self-consistent orthogonalized-plane-wave energy-band calculation has been performed for cubic BeS, BeSe, and BeTe using a nonrelativistic formalism and Slater's free-electron-exchange approximation. These are the first energy-band solutions reported for these compounds. No experimental data are available concerning the energy bands or optical properties of these semiconducting compounds. The imaginary part of the dielectric constants, spin-orbit splittings, effective masses, and x-ray form factors (Fourier transforms of the electron charge density) have been calculated.