Abstract
An 'ab-initio' self-consistent-field approach to the study of deep impurity states in insulators within the framework of the crystalline cluster method has been proposed. Using this procedure, in spite of it being a cluster method, one can take into account the interaction of the impurity electrons with the whole crystal environment in a rigorous way and the procedure is at least as precise as the crystalline cluster representation of the pure crystal. The model has been investigated for the case of a U-centre in a NaCl matrix by performing calculations involving small (seven-atom) clusters and it has been observed that, even with clusters, small electronic structures in good agreement with the experimental data can be obtained. For instance, the U-centre 1s to 2p transition energy is in good agreement with the corresponding experimental absorption peak.
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