New theoretical approach of transition-metal impurities in semiconductors

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Abstract
A recently proposed self-consistent semiempirical tight-binding theory of substitutional transition-metal impurities in covalent and ionic semiconductors is described in detail. It is shown that it gives results with an accuracy comparable to that of local-density calculations and this has been achieved without the use of any adjustable parameters. Physical features are analyzed through a defect-molecule approach. Ionization energies are determined, allowing in several cases a direct comparison with experiments. The connection between level positions and band offsets at heterojunctions is discussed. Finally, the extension of this calculation to the photoionization cross sections is presented.