Abstract
The local structures and the electron paramagnetic resonance (EPR) parameters g factors g∥, g⊥ and the hyperfine structure constants A∥ and A⊥ for Er3+ in PbMoO4 and SrMoO4 are theoretically investigated by using the perturbation formulas of the EPR parameters for a 4f11 ion in tetragonal symmetry. In these formulas, the contributions to the EPR parameters from the second-order perturbation terms and admixtures of different energy levels are considered. Based on the studies, we find that the impurity-ligand bonding angles related to the four-fold axis in the impurity Er3+ centers are reduced by about 1.26 and 1.04° compared with those in host PbMoO4 and SrMoO4 crystals, respectively. The calculated EPR parameters are consistent with the observed values. The validity of the results is discussed.
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