Theoretical investigations of the EPR g factors and the local structure for Er3+ in BaWO4

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Shao-Yi Wu, Hui-Ning Dong

Abstract

The electron paramagnetic resonance (EPR) parameters g factors g(parallel) and g(perpendicular) as well as the local structure for Er3+ in scheelite-type BaWO4 are theoretically investigated by using the perturbation formulas of the EPR parameters for a 4f11 ion under tetragonal symmetry. In these formulas, the contributions to the EPR parameters arising from the second-order perturbation terms and the admixture of different states are included. It is found that the impurity-ligand bonding angles (or the polar angles) related to the fourfold axis in the tetragonal Er3+ center are about 1.5 degrees smaller than those in pure crystal. The calculated EPR parameters are in agreement with the observed values. The validity of the results is discussed.

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