Theoretical Studies on the Local Structure and Spin Hamiltonian Parameters for Single Cu2+ Ion in BaF2
J.Z. Lin, P. Xiao, Y. Zhao, B.F. Zhang and Y. Yang
Department of Physics, Suzhou Institute of Technology, Jiangsu University of Science and Technology, Zhangjiagang, 215600, P.R. China
Received: August 2, 2015; Revised version: March 21, 2016; In final form: April 4, 2016
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The spin Hamiltonian parameters (g-factors and the hyperfine structure constants) and local structure are theoretically studied for single Cu2+ ion in BaF2 from the high-order perturbation formulae of these parameters for 3d9 ions in tetragonally elongated octahedra. In the calculations, the ligand orbital and spin-orbit coupling of the impurity Cu2+ are taken into account, based on the cluster approach. Due to the Jahn-Teller effect and size mismatching substitution, the impurity Cu2+ is found to be located at a distance of about 0.2 Å 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.

DOI: 10.12693/APhysPolA.129.1173
PACS numbers: 75.10.Dg, 76.30.Fc