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Density Functional Based Studies of Oxygen Vacancies In Crystalline Silicon Dioxide

Published online by Cambridge University Press:  22 February 2011

Mark R. Pederson ,
Joseph G. Harrison  and
Barry M. Klein
Mark R. Pederson
Affiliation:
Condensed Matter Physics Branch, Naval Research Laboratory, Code 4680, Washington D.C. 20375-5000
Joseph G. Harrison
Affiliation:
University of Alabama at Birmingham, Birmingham, AL 25202
Barry M. Klein
Affiliation:
Condensed Matter Physics Branch, Naval Research Laboratory, Code 4680, Washington D.C. 20375-5000
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Abstract

We have performed electronic structure studies on two neutral oxygen vacancies in crystalline silicon dioxide. The idealized beta-crystobalite structure has been used as a model for the host perfect crystal. The calculations have been carried out by representing the host-defect system as a large cluster of atoms which is properly. embedded into the host crystal, with a Gaussian orbital basis used to describe the electronic states of the host and defect systems. The local density approximation with and without the self-interaction correction has been used in these calculations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 105: Symposium F – SiO2 and Its Interfaces , 1987 , 229
Copyright
Copyright © Materials Research Society 1988

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