Calculations of X-Ray Spectra Using the SCP Method: Local Partial and Total Densities of States and Polarization

Abstract

Self-consistent pseudopotential method (SCP) described in detail by Schluter et al1 was used to calculate band structures, local partial and total densities of states, K-emission and absorption spectra of GaAs for different lattice constants and polarized components Iπ and Iσ of the K-emission band of ZnO. The purpose of the calculations was to illustrate the accuracy of the formalism and to demonstrate the usefulness of the local partial densities of states for understanding of the bond and x-ray spectra. The core-pseudopotentials were taken from Chelikowsky’s calculations2,3, exchange parameter α = 0.8 for GaAs and α = 2/3 for ZnO. The pseudowave functions were expanded in ≃ 90 plane waves and the Hamiltonian was diagonalized for a grid of 60 k points in the irreducible part of the Brillouin zone.