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Semiempirical calculation of oxygen vacancy in vitreous silica
Author(s) -
Sokolov V. O.,
Sulimov V. B.
Publication year - 1986
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221350136
Subject(s) - vacancy defect , mindo , oxygen , linear combination of atomic orbitals , atomic physics , relaxation (psychology) , materials science , silicon dioxide , electronic structure , chemistry , computational chemistry , molecular physics , density functional theory , crystallography , physics , molecule , basis set , psychology , social psychology , organic chemistry , metallurgy
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.