The band structure and the total density of states (DOS) have been calculated for stishovite using both an ab-initio pseudopotential code and the Linearized Augmented Plane Wave (LAPW) method. In particular, projected densities of states at both Si and O sites have been calculated for comparison with inner shell line structures. The low loss spectrum has been estimated. An appreciable amount of ionic behavior was found with oxygen taking charge away from silicon. Our results are in reasonable agreement with previous calculations. The electron energy-loss K and L2,3 near edge structures were also calculated and compared with experimental measurements.
- D. electronic band structure
- D. electronic states (localized)
- E. electron energy loss spectroscopy
ASJC Scopus subject areas
- Condensed Matter Physics
- Materials Chemistry