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A Tight‐Binding Description of Isovalent Impurity Clusters. Application to Te Impurities in II‐VI Compound Semiconductors
Author(s) -
Hanke M.,
Hennig D.,
Kaschte A.
Publication year - 1987
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.2221430225
Subject(s) - impurity , tight binding , hamiltonian (control theory) , semiconductor , cluster (spacecraft) , chemistry , atom (system on chip) , scattering , parametrization (atmospheric modeling) , matrix (chemical analysis) , ion , k nearest neighbors algorithm , anderson impurity model , atomic physics , condensed matter physics , computational chemistry , physics , electronic structure , quantum mechanics , mathematics , mathematical optimization , programming language , radiative transfer , artificial intelligence , organic chemistry , chromatography , computer science , embedded system
For centres of several Te substitutionals in nearest‐neighbour anion position in the host crystals ZnS, ZnSe, CdS, and CdSe a tight‐binding description is given. The matrix of the Hamiltonian in the sp 3 ‐representation includes all interactions up to the second‐nearest neighbours and is based upon a charge self‐consistent parametrization. All Te centres suitable in a tetrahedrally coordinated five‐atom cluster are considered. Using the Koster‐Slater scattering theory the off‐diagonal matrix elements of the impurity potential have to be included. Thereby the results of the calculation are in a good agreement with experimental data for the energy levels of complex Te impurities in II‐VI semiconductors.