Abstract
The spin Hamiltonian parameters of VO[Formula: see text] in KZnClSO[Formula: see text]3H2O single crystals are calculated from the third-order perturbation formulas based on the double spin–orbit coupling model for the tetragonal transition-ion clusters in crystals with the ground state [Formula: see text]. In the paper, both the crystal-field (CF) mechanism and the charge-transfer (CT) mechanism (double-mechanism model) are considered to calculate the spin Hamiltonian parameters. The calculated results are in agreement with the experimental data. Moreover, the calculated results show that the CT mechanism cannot be omitted for a high-valence state V[Formula: see text] ions in KZnClSO[Formula: see text]3H2O single crystals. The tetragonal field parameters are also acquired in the paper.
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