Configuration-interaction description of transition-metal impurities in II-VI semiconductors

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Abstract
The electronic properties of substitutional 3d transition-metal impurities in II-VI semiconductors have been studied using the cluster and Anderson impurity models with configuration interaction. It is shown that the photoemission and inverse-photoemission spectra, d-d optical-absorption spectra, exchange interaction between the 3d magnetic moment and the host band states, and donor and acceptor ionization energies can be reproduced with the same set of parameters, which show systematic variation with expected chemical trends. The importance of multiplet effects in the formation of donor and acceptor levels within the band gap is demonstrated.