Abstract
Abstract In this paper we establish the formulas of EPR g||, g⟂, for 3d7 ions in trigonal octahedral crystals from a cluster approach. In these formulas, the contributions from configuration interaction-and covalency-effects are considered. The parameters related to both effects can be determined from the optical spectra and the structural parameters of the studied crystal. With these formulas, the defect structure of a Co2+ center in α-LiIO3 crystal is studied. It is found that, to reach good fits between the calculated and observed g||, g⟂ , the O2_ ions between Co2+ and Li+ vacancy (VLi) should shift away from the VLi by about 0.49 Å. The displacement direction is consistent with those obtained for Cr3+ , Fe3+ , and Mn2+ centers in α-LiIO3 crystals as well as with the expectation based on the electrostatic interaction model.
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