Solution of the Hartree-Fock-Slater Equations for Silicon Crystal by the Method of Orthogonalized Plane Waves

Abstract

The orthogonalized plane wave (OPW) method is used to compute estimates of the energy eigenvalues associated with states for which k=0 in the valence and conduction bands of a perfect silicon crystal; these estimates are given in Table I. A simple method for determining an approximate crystal potential is described. The importance of the requirement that exactly the same crystal potential be used to determine the crystal core states as is used in the OPW determination of the higher states is emphasized.