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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
R. I. Eglitis, M. M. Kuklja, E. A. Kotomin, A. Stashans and A. I. Popov / Anatoli Popov
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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