Electronic structure of neutral and charged point defects. A charge self‐consistent empirical tight‐binding study

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AbstractA charge self‐consistent description of the electronic structure of neutral and charged point defects in the framework of ETBM is presented. As in the case of recently performed charge self‐consistent TB parametrizations of pure crystals the approach is based on the consideration of both, intra‐and inter‐atomic electron‐electron interaction resulting in a functional dependence of TB eigen‐energies on the orbital population. Using the Koster‐Slater scattering‐theoretical method the theory is explicitly worked out for a five‐atom cluster containing the point defect and its four nearest neighbours. As a first application antisite defects in III–V compound semiconductors are treated. Results are discussed for both, neutral and charged defects.