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Electronic Structure and ESR of Ti 2+ in Fluorite Type Crystals
Author(s) -
Yunusov N. B.,
Zentsov V. P.
Publication year - 1978
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.2220880109
Subject(s) - fluorite , ion , lattice (music) , electron , hamiltonian (control theory) , electronic structure , crystallography , condensed matter physics , chemistry , metal , atomic physics , materials science , physics , mathematics , quantum mechanics , mathematical optimization , organic chemistry , acoustics
Expressions are given for the spin‐Hamiltonian parameters for an arbitrary transition metal ion in a cubic lattice, according to the multi‐electron ligand field theory, taking into account all possible single‐electron contributions. These expressions together with the results of the electronic structure calculation of the [TiF 8 ] 6− complex are used for the calculation of the magnetic parameters of the 47 Ti 2+ ion in fluorite type crystals MF 2 (M = Cd, Ca, Sr, Ba). The calculated values are in satisfactory agreement with the experimental data.