Semiempirical calculation of oxygen vacancy in vitreous silica

1 May 1986

journal article
research article
Published by Wiley in Physica Status Solidi (b)

Vol. 135 (1) , 369-377
https://doi.org/10.1002/pssb.2221350136

Abstract

Electronic properties of an oxygen vacancy in solid silicon dioxide are investigated by a semiempirical LCAO/MO method (MINDO/3) in a molecular cluster approximation. The importance is demonstrated of taking into account the relaxation of the nearest atomic environment of the oxygen vacancy. One‐electron energies and wave functions, conformation parameters, and ESR electronic g‐factors are calculated for a number of charge states of the oxygen vacancy.

Keywords

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