Investigations of the spin Hamiltonian parameters for VO2+ ions in KZnClSO4 • 3H2O single crystals

The spin Hamiltonian parameters of VO2+ in KZnClSO4 center dot 3H(2)O 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 vertical bar d(xy)>. 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 V4+ ions in KZnClSO4 center dot 3H(2)O single crystals. The tetragonal field parameters are also acquired in the paper.