Abstract
The complete high-order perturbation formulas are established based on charge-transfer and crystal-field principle. The electron paramagnetic resonance (EPR) parameters g factors and the zero-field splitting D in MgTiO3:Cr3+ and TiO2:Mn4+ are calculated from the formulas. The calculations agree well with the experimental values. The contribution rate of the charge-transfer levels increases with the increasing valence state of the 3d n ions in the crystals. For the higher-valence state 3d 3 ion Mn4+ in the crystals, the elucidation of the EPR parameters rationally involves both the crystal-field and the charge-transfer principle.
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