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The authors propose a consistent approach to the study of hole self-trapping and diffusion in ionic crystals based on the static quantum-chemical calculation of the self-trapping energy and adiabatic barriers or hole diffusion. The calculations made for MgO revealed the possibility that the hole is localized on one anion site in the perfect lattice and predict its high mobility.
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Shluger et al. (1992) studied this question.
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