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  • Title: Studies of EPR parameters for Mn5+ -doped Li3PO4 and Li3VO4 crystals.
    Author: Wen-Chen Z, Xiao-Xuan W, Ying-Juan F.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jan; 66(1):102-5. PubMed ID: 16829175.
    Abstract:
    The EPR parameters (zero-field splitting D and g factors g parallel, g perpendicular) of Mn5+ -doped Li3PO4 and Li3VO4 crystals are calculated from the complete high-order perturbation formulas based on a molecular orbital scheme for a 3d2 ion in tetragonal MX4 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 3dn 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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