Open AccessElectronic structure of stishovite SiO2
Author(s) -
M. D. Manyakin,
С. И. Курганский
Publication year - 2019
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1352/1/012032
Subject(s) - stishovite , wien2k , spectral line , valence (chemistry) , electronic structure , xanes , electronic band structure , local density approximation , emission spectrum , atomic physics , condensed matter physics , materials science , molecular physics , chemistry , physics , quartz , quantum mechanics , metallurgy , organic chemistry
Electronic structure calculation of the stishovite as close packing SiO 2 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 L 2,3 spectra characterizing valence band were obtained. By “core hole” approximation XANES Si L 2,3 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.