Electronic structure of stishovite

Jose R. Alvarez; Peter Rez

doi:10.1016/S0038-1098(98)00299-3

Electronic structure of stishovite

Jose R. Alvarez, Peter Rez

Physics

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

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 L_2,3 near edge structures were also calculated and compared with experimental measurements.

Original language	English (US)
Pages (from-to)	37-42
Number of pages	6
Journal	Solid State Communications
Volume	108
Issue number	1
DOIs	https://doi.org/10.1016/S0038-1098(98)00299-3
State	Published - Aug 19 1998

Keywords

D. electronic band structure
D. electronic states (localized)
E. electron energy loss spectroscopy

ASJC Scopus subject areas

Chemistry(all)
Condensed Matter Physics
Materials Chemistry

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10.1016/S0038-1098(98)00299-3

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title = "Electronic structure of stishovite",

abstract = "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.",

keywords = "D. electronic band structure, D. electronic states (localized), E. electron energy loss spectroscopy",

author = "Alvarez, {Jose R.} and Peter Rez",

note = "Funding Information: We are grateful to Dr. O.F. Sankey and Dr. A. Demkov for their help with the tight-binding pseudopotential program and to Dr. L.A.J. Garvie for his sharing of experimental results and stimulating conversations. This work has been supported by National Science Foundation grant DMR 930-6253. J.R.A. also thanks Mexico's CONACYT for financial support.",

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doi = "10.1016/S0038-1098(98)00299-3",

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T1 - Electronic structure of stishovite

AU - Alvarez, Jose R.

AU - Rez, Peter

N1 - Funding Information: We are grateful to Dr. O.F. Sankey and Dr. A. Demkov for their help with the tight-binding pseudopotential program and to Dr. L.A.J. Garvie for his sharing of experimental results and stimulating conversations. This work has been supported by National Science Foundation grant DMR 930-6253. J.R.A. also thanks Mexico's CONACYT for financial support.

PY - 1998/8/19

Y1 - 1998/8/19

N2 - 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.

AB - 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.

KW - D. electronic band structure

KW - D. electronic states (localized)

KW - E. electron energy loss spectroscopy

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DO - 10.1016/S0038-1098(98)00299-3

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SN - 0038-1098

VL - 108

SP - 37

EP - 42

JO - Solid State Communications

JF - Solid State Communications

IS - 1

ER -

Electronic structure of stishovite

Abstract

Keywords

ASJC Scopus subject areas

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