Electronic structure of stishovite SiO2

Abstract

Abstract Electronic structure calculation of the stishovite as close packing SiO2 modification was performed with the use of the linearized augmented plane wave method in framework of Wien2k code. Band diagram, total and partial density of states were calculated. X-ray emission Si K and Si L2,3 spectra characterizing valence band were obtained. By “core hole” approximation XANES Si L2,3 was calculated. X-ray stishovite spectra reveals good agreement with the experimental data. The explanations are given for the observed density of states and emission spectra fine structure features.