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

• Authors: J. Lin , P. Xiao , Y. Zhao , B. Zhang , Y. Yang
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

75.10.Dg; 76.30.Fc

Discipline

• 76.30.Fc: Iron group (3d) ions and impurities (Ti-Cu)
• 75.10.Dg: Crystal-field theory and spin Hamiltonians(see also 71.70.Ch Crystal and ligand fields)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2016
• Volume: 129
• Issue: 6
• Pages: 1173-1177

Dates

published

2016-06

received

2015-08-02

(unknown)

2016-03-21

(unknown)

2016-04-04

Contributors

author

J. Lin

• Department of Physics, Suzhou Institute of Technology, Jiangsu University of Science and Technology, Zhangjiagang, 215600, P.R. China

author

P. Xiao

• Department of Physics, Suzhou Institute of Technology, Jiangsu University of Science and Technology, Zhangjiagang, 215600, P.R. China

author

Y. Zhao

• Department of Physics, Suzhou Institute of Technology, Jiangsu University of Science and Technology, Zhangjiagang, 215600, P.R. China

author

B. Zhang

• Department of Physics, Suzhou Institute of Technology, Jiangsu University of Science and Technology, Zhangjiagang, 215600, P.R. China

author

Y. Yang

• Department of Physics, Suzhou Institute of Technology, Jiangsu University of Science and Technology, Zhangjiagang, 215600, P.R. China

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Identifiers

DOI

10.12693/APhysPolA.129.1173