GAVARTIN, JL and SHIDLOVSKAYA, EK and SHLUGER, AL and VARAKSIN, AN (1991) STRUCTURE AND INTERACTION OF IMPURITY VACANCY (MG2+-V-C) DIPOLES IN CRYSTALLINE LIF. J PHYS-CONDENS MAT , 3 (14) 2237 - 2245.
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Abstract
Both the spatial and electronic structure of Mg2+, V(c)- and (Mg2+-V(c)-)n centres (n = 1, 4) in a LiF crystal have been calculated by semiempirical techniques of pair potentials and INDO. Crystal polarization was taken into account in a self-consistent way in terms of the Mott-Littleton approach. It is shown that a consistent choice of parametrization of both methods gives rather close values for displacements of ions surrounding the centres under study. The Mg2+ compensation by a cation vacancy located in its nearest surrounding along the [110] axis is found to be most energetically favourable. It is shown that the aggregation of impurity-vacancy dipoles can lead to the formation of a phase with a periodical structure differing from the traditional Suzuki phase.
| Type: | Article |
|---|---|
| Title: | STRUCTURE AND INTERACTION OF IMPURITY VACANCY (MG2+-V-C) DIPOLES IN CRYSTALLINE LIF |
| Keywords: | MOLECULAR-CLUSTER METHOD, ALKALI-HALIDE CRYSTALS, SOLID-STATE CHEMISTRY, NON-METALLIC CRYSTALS, POINT-DEFECTS, ELECTRONIC-STRUCTURE, MULTIPOLE THEORY, APPROXIMATION, POLARIZATION, POTENTIALS |
| UCL classification: | UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Physics and Astronomy |
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