Abstract
The EPR parameters (zero-field splitting D and g factors g ∥, g ⊥) of Mn 5+-doped Li 3PO 4 and Li 3VO 4 crystals are calculated from the complete high-order perturbation formulas based on a molecular orbital scheme for a 3d 2 ion in tetragonal MX 4 clusters. These formulas include not only the contribution coming from crystal-field excitations, but also that arising from charge-transfer excitations (which is discarded in crystal field theory). The calculated results are in reasonable agreement with the observed values. The contributions to EPR parameters coming from the charge-transfer excitations are comparable with those arising from the crystal-field excitations. It appears that for a high valence state 3d n ion in crystals, the reasonable explanations of EPR parameters should take the contributions due to both crystal-field and charge-transfer excitations into account.
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