Anatoli Popov » Публикация
Опубликовано
1996-04-01
Опубликовано на SciPeople2009-08-05 20:52:04
ЖурналComputational Materials Science
Semi-empirical simulations of the electron centers in MgO crystal
Computational Materials Science, Volume 5, 1996, Pages 298-306
Аннотация
Semi-empirical quantum chemical simulations of 125-atom clusters have been undertaken to obtain the self-consistent atomic and electronic structure of the two basic electron defects in MgO crystals — F+ and F centers (one and two electrons trapped by an O vacancy). The calculated absorption and luminescence energies agree well with the experimental data, the excited states of both defects are found to be essentially delocalized over nearest-neighbour cations. The mechanism of the F+ → F photoconversion is discussed.
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