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The Semiempirical LCAO Treatment of Co 2+ in ZnS, ZnSe, and ZnTe
Author(s) -
Biernacki S. W.
Publication year - 1974
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.2220660236
Subject(s) - linear combination of atomic orbitals , impurity , valence band , atomic physics , hamiltonian (control theory) , electron , chemistry , kinetic energy , valence electron , molecular physics , physics , atomic orbital , quantum mechanics , mathematics , mathematical optimization , organic chemistry
The Semiempirical LCAO method is used to describe the electronic 3d levels of the paramagnetic impurity Co 2+ as well as the band states in II–VI compounds. The effective one‐electron Hamiltonian taken as a sum of the kinetic energy, the interaction energy with point nuclei, and the interaction energy with spatial distribution of the electrons contains one adjustable parameter. The cubic field splitting parameter Δ and the positions of impurity levels with respect to valence band are calculated and compared with experiments.