Theoretical Studies on the Local Structure and Spin Hamiltonian Parameters for Single Cu^{2+} Ion in BaF_{2} |

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 Cu^{2+} ion in BaF_{2} from the high-order perturbation formulae of these parameters for 3d^{9} ions in tetragonally elongated octahedra. In the calculations, the ligand orbital and spin-orbit coupling of the impurity Cu^{2+} are taken into account, based on the cluster approach. Due to the Jahn-Teller effect and size mismatching substitution, the impurity Cu^{2+} 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 |