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Electronic structure of neutral and charged point defects. A charge self‐consistent empirical tight‐binding study
Author(s) -
Strehlow R.,
Kühn W.,
Hanke M.
Publication year - 1986
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221340131
Subject(s) - charge (physics) , atomic physics , electron , crystallographic defect , atom (system on chip) , electronic structure , tight binding , cluster (spacecraft) , scattering , semiconductor , molecular physics , physics , condensed matter physics , quantum mechanics , computer science , programming language , embedded system
A 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.