Abstract
The spin Hamiltonian parameters (zero-field splitting D and the g factors) for NiX2 and CdX2:Ni2+ (X=Cl, Br) are quantitatively investigated from the perturbation formulas of these parameters for a 3d8 ion in trigonally distorted octahedra based on the cluster approach. In the calculations, the trigonal field parameters and ′ are determined from the superposition model and the local structures of Ni2+ in the halides. The theoretical g factors show reasonable agreement with the observed values, and the experimental D for CdX2:Ni2+ are also interpreted by considering suitable lattice distortions (angular decreases) in the impurity-ligand bond angles related to the C3 axis due to the size mismatching substitution. The contributions from the ligand orbital and spin-orbit coupling interactions are important and should be taken into account.
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