Abstract
The high-order perturbation formulas based on the two-mechanism model are adopted to calculate the spin-Hamiltonian parameters (g factors g//, g⊥ and hyperfine structure constants A//, A⊥) of the tetragonal Cr5+ centers in CaWO4 and CaMoO4 crystals. In the model, besides the vastly used crystal-field (CF) mechanism concerning the CF excited states, the generally omitted charge-transfer (CT) mechanism related to CT excited states are taken into account. The calculated results are rationally coincident with the experimental values. The signs of constants A//, A⊥ and the impurity-induced angular distortion of Cr5+ centers in both crystals are suggested from the calculations. The results (including the relative importance of CT mechanism) are discussed.
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