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Defect Studies in Silicon Dioxide by Local Density Approximation Total Energy Methods

Published online by Cambridge University Press:  28 February 2011

Douglas C. Allan ,
Michael P. Teter ,
John D. Joannopoulos ,
Yaneer Bar-Yam  and
Sokrates T. Pantelides
Douglas C. Allan
Affiliation:
Applied Process Research, SP-PR-2-2, Corning Glass Works, Corning, NY 14830
Michael P. Teter
Affiliation:
Applied Process Research, SP-PR-2-2, Corning Glass Works, Corning, NY 14830
John D. Joannopoulos
Affiliation:
MIT, 77 Mass. Ave., Cambridge, MA 02139.
Yaneer Bar-Yam
Affiliation:
MIT, 77 Mass. Ave., Cambridge, MA 02139.
Sokrates T. Pantelides
Affiliation:
IBM, T.J. Watson Research Center, P.O. Box 218, Yorktown Heights, NY 10598
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Abstract

The oxygen vacancy in silicon dioxide is currently believed to explain one of the most important defects observed in this material, the E1 ' center. To get a better understanding of the oxygen vacancy, we have investigated the equilibrium geometric structures, total energies, and charge densities of several charge states of the defect in alpha cristobalite. We also present some preliminary results for alpha quartz.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 255
Copyright
Copyright © Materials Research Society 1989

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References

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