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Te 2 3− and Se 2 3− Centres in AgBr. II. Electronic Structure
Author(s) -
Höhne M.,
Stasiw M.
Publication year - 1967
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.19670200229
Subject(s) - hyperfine structure , electronic structure , wave function , spin–orbit interaction , atomic physics , coupling (piping) , hyperfine coupling , paramagnetism , condensed matter physics , physics , field (mathematics) , orbit (dynamics) , crystal (programming language) , spin (aerodynamics) , chemistry , materials science , mathematics , aerospace engineering , computer science , pure mathematics , engineering , metallurgy , thermodynamics , programming language
The electronic structure of the paramagnetic centre described in Part I is discussed. This centre turns out to be a Se 3− – or Te 3− – pseudomolecule with 110‐direction. The g ‐values and the hyperfine constants of Se 3− – but not of Te 3− – can be described by assuming the spin‐orbit‐coupling to be small compared with crystal field splitting and neglecting overlap of the atomic wave functions. The ground state wave functions of Te 3− are calculated without restriction to small spin‐orbit‐coupling. This method turns out to be not sufficient in the case in question, because overlap plays an important role.