| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1236122 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2007 | 4 Pages |
The EPR parameters (zero-field splitting D and g factors g∥, g⊥) 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.
