STRUCTURE AND INTERACTION OF IMPURITY VACANCY (MG2+-V-C) DIPOLES IN CRYSTALLINE LIF.
J PHYS-CONDENS MAT
2237 - 2245.
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  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.
|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
UCL > School of BEAMS > Faculty of Maths and Physical Sciences
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