Explanation of the g-factors and Hyperfine Structure Constants of Co2+ in Tetragonal K2ZnF4

Abstract

Abstract The formulas of the g-factors gII , g┴ and the hyperfine structure constants AII.A┴ for 3d7 ions in tetragonal 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 parameters of the studied crystal. From these formulas, the EPR parameters gi and Ai for K2 ZnF4 :Co2+ are calculated. The results show good agreement with the observed values. The contributions to the EPR parameters gi and Ai, from the CI and CO effects, and the relationship between the sign of Δg(=g┴ - gII) and the tetragonal distortion (elongated or compressed) of the ligand octahedron are discussed