Abstract
The completely diagonalized Hamiltonian matrices of 3d2/3d8 ion configuration in the trigonal symmetry have been established by irreducible representation method. Taken into account the influence of the spin-spin coupling interactions omitted in previous publications, the spectra and the constants of crystal structure and zero-field splitting parameters of CsNiCl3 crystal and CsNiCl3: Mg2+ crystal are calculated and the influence of the doping to the spectra, the constants of crystal structure, zero-field splitting parameters and Jahn-Teller effect are studied. The results show that doping can change the structure of crystal which brings about the changes in the spectra and zero-field splitting parameters as well as Jahn-Teller effect.
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