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The spin Hamiltonian parameters (g-factors and the hyperfine structure constants) and local structure are theoretically studied for single Cu ion in BaF2 from the high-order perturbation formulae of these parameters for 3d ions in tetragonally elongated octahedra. In the calculations, the ligand orbital and spin–orbit coupling of the impurity Cu are taken into account, based on the cluster approach. Due to the Jahn–Teller effect and size mismatching substitution, the impurity Cu is found to be located at a distance of about 0.2 A from the nearest fluorine plane. The signs of the hyperfine structure constants A‖ and A⊥ are suggested. The theoretical spin Hamiltonian parameters based on the above local structure are in good agreement with the observed values.

Theoretical Studies on the Local Structure and Spin Hamiltonian Parameters for Single Cu2+Ion in BaF2