Abstract
The electronic structure of II–VI crystals doped with nontransition elements of columns I, III, V, and VII was studied in the cluster approximation on the basis of a physically adequate method accounting for boundary conditions. All calculations were performed with the self-consistent method of scattered waves. It is shown that the change of crystal electronic structure caused by doping is the principal reason for determining the possibility of reconstruction of the impurity center. Special attention is given to studies of DX and A centers. Tendencies toward the formation of reconstructed centers are observed over a series of impurities and host-crystals with different charge states of these centers. Mechanisms of self-compensation in such crystals are discussed.
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