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The Oxygen Vacancy and The E1′ Center In SiO2

Published online by Cambridge University Press:  22 February 2011

Y. Bar-Yam ,
S. T. Pantelides ,
J. D. Joannopoulos ,
D. C. Allan  and
M. P. Teter
Y. Bar-Yam
Affiliation:
IBM Research Division, Thomas J. Watson Research Center, P.O. Box 218, Yorktown Heights, NY 10598
S. T. Pantelides
Affiliation:
IBM Research Division, Thomas J. Watson Research Center, P.O. Box 218, Yorktown Heights, NY 10598
J. D. Joannopoulos
Affiliation:
Department of Physics, MIT, Cambridge, MA 02139
D. C. Allan
Affiliation:
Corning Glass Works, Corning, NY 14831
M. P. Teter
Affiliation:
Corning Glass Works, Corning, NY 14831
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Abstract

We report parameter-free self-consistent calculations of structural properties for the oxygen vacancy in silicon-dioxide using new oxygen pseudopotentials and quantum molecular dynamics simulations. Results challenge the accepted identification of the oxygen vacancy with the paramagnetic E1′ center. Bonding of the adjacent silicon atoms occurs sufficiently strongly for all charge states to inhibit the asymmetric distortion which would be required for correspondence with the E1′ center.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 105: Symposium F – SiO2 and Its Interfaces , 1987 , 223
Copyright
Copyright © Materials Research Society 1988

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References

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