Abstract
The EPR g factors gx, gy, gz and the optical spectral band positions for Cr5+ at the rhombically distorted tetrahedral V5+ site in Sr2(VO4)Cl crystal are calculated from the high-order perturbation formulas based on the two-mechanism model. In the calculations the optical band positions are obtained from the crystal-field energy levels used and the contributions to g factors from both the crystal field mechanism and charge transfer mechanism (which is omitted in the widely used crystal field theory) are included. The calculated results are in reasonable agreement with the experimental values. The calculations suggest that for the high valent state d1 ion (e.g., Cr5+ considered) in crystals, the exact theoretical calculations of g factors should take both crystal field and charge transfer mechanisms into account.
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