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Explanation of the gg-factors and Hyperfine Structure Constants of Co2+ in Tetragonal K2

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Explanation of the gg-factors and Hyperfine Structure Constants of Co

2+

in Tetragonal K

2

ZnF

4

Wen-Chen Zheng and Shao-Yi Wu

Department of Material Science, Sichuan University, Chengdu 610064, P.R. China

International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110015, P.R. China Reprint requests to W.-C. Z.; e-mail: zhengwenchen@netease.com

Z. Naturforsch. 55a, 539 – 544 (2000); received January 19, 2000

The formulas of the g-factors g||, g⊥and the hyperfine structure constants A||, A⊥for 3d7ions in tetra- gonal octahedral crystals are established from a cluster approach. Differing from previous formulas, in these formulas the role of configuration interaction (CI)- and covalency (CO)-effects is considered, and the parameters related to both effects are obtained from the optical spectra and the structural parame- ters of the studied crystal. From these formulas, the EPR parameters giand Aifor K2ZnF4:Co2+are cal- culated. The results show good agreement with the observed values. The contributions to the EPR para- meters giand Aifrom the CI and CO effects, and the relationship between the sign of %g(=g⊥–g||) and the tetragonal distortion (elongated or compressed) of the ligand octahedron are discussed.

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