Theoretical Calculations of g Factors and Hyperfine Structure Constants for Co2+ inCd2+(I) and Cd2+(II) Sites of CsCdCl3 Crystal

The g factors g‖,g⊥ and hyperfine structure constants A‖,A⊥ for two trigonal Co2+ centers (i.e.,Co2+ in Cd2+ (I) and Cd2+ (II) sites) in CsCdCl3:Co2+ crystals are calculated from the high-order perturbation formulas based on the cluster approach.In the calculation,the contributionsfrom covalency effect and configuration interaction effect are considered and the parameters related to both effects are obtained from the optical spectrum and the structure data of the studied system.The results are in good agreement with the observed values.