Abstract
In this paper, we establish the calculation formulas ofg factorsg ∥,g ⊥ and the hyperfine structure constantsA ∥,A ⊥ for 3d7 ions in tetragonal octahedral field from a cluster approach. In these formulas, besides the configuration interaction, the covalency effect due to the admixture between d electrons of 3d7 ion and the p electrons of ligands is considered. The parameters used in these formulas (except the core polarization constantsk in the calculation ofA i) can be obtained from optical spectra of the studied crystal. From these formulas, the local release (or elongation) factork, which is introduced to characterize the release effect of impurity-ligand bond along C4 axis at the cubic to tetragonal phase transition, is estimated for CsCaCl3:Co2+ crystal by calculating the electronic paramagnetic resonance (EPR) parametersg i andA i . These EPR parameters are therefore explained reasonably and the results are discussed.
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Wu, S.Y., Zheng, W.C. & Ren, P. Studies of local phase transition behavior for Co2+ in CsCaCl3 crystals from EPR data. Appl. Magn. Reson. 18, 565–573 (2000). https://doi.org/10.1007/BF03162303
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DOI: https://doi.org/10.1007/BF03162303