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Опубликовано 1996-02-01 Опубликовано на SciPeople2009-08-05 21:02:20 ЖурналMaterials Science and Engineering B

Quantum chemical simulations of the optical properties and diffusion of electron centres in MgO crystals
E.A. Kotomin, M.M. Kuklja, R.I. Eglitis, A.I. Popov / Anatoli Popov
Materials Science and Engineering B Volume 37, Issues 1-3, February 1996, Pages 212-214
Аннотация Semiempirical quantum chemical simulations have been undertaken to obtain the self-consistent atomic and electronic structure of the two basic electron defects in MgO crystals: F+ and F centres (one and two electrons trapped by an O vacancy, Va. The calculated absorption and luminescence energies agree well with the experimental data; the excited states of both defects are found to be essentially delocalised over nearest-neighbour cations. The activation energy for diffusion is found to increase monotonically in a series Va → F+ → F centre (2.50eV, 2.72 eV and 3.13 eV, respectively).
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