Abstract
The recent progress and remaining problems in the understanding of the mechanisms of self-trapping of excitons and holes and of their atomic structure in alkali halides are discussed in conjunction with recent spectroscopic experiments. The results are based on many-electron calculations using an embedded molecular cluster model and including the electron correlation. A model is proposed for the initial stages of the hole self-trapping in KI which includes its initial trapping in the one-centre state, which then transforms into the two-centre state, and finally into the V K -centre. It is shown that the perturbations by charged and neutral hole defects induce electronic states in the valence band which are responsible for optical transitions in these centres in UV region. The electron correlation is shown to stabilise the on-centre configuration of the STE in NaCl.
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© 1997 Springer-Verlag Berlin Heidelberg
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Shluger, A.L. (1997). Theoretical Studies of the Models of Self-Trapped Excitons and Holes in Ionic Crystals. In: Nasu, K. (eds) Relaxations of Excited States and Photo-Induced Structural Phase Transitions. Springer Series in Solid-State Sciences, vol 124. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-60702-8_21
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DOI: https://doi.org/10.1007/978-3-642-60702-8_21
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