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Investigations on the Local Structure and EPR Parameters of Cu2+ in Oxyfluoroborate Glasses

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Abstract—

The electron paramagnetic resonance (EPR) parameters (g-factors g//, g⊥ and the hyperfine structure constants A//, A⊥) and local structure are theoretically investigated for Cu2+-doped oxyfluoroborate (20Li2O–10Li2F2–70B2O3) glasses based on the three-order perturbation formulas for an octahedral 3d9 cluster with tetragonal elongation distortion. In these formulas, the ligand orbital and spin-orbit coupling contributions are considered on the basis of the cluster approach due to moderate covalency. The tetragonal crystal-field parameters are determined by the superposition model. According to our calculations, the impurity-ligand bonding length parallel and perpendicular to the C4 axis of [CuO6]10– cluster are found to be, respectively, R// ≈ 2.133 Å and R⊥≈ 1.947 Å, due to Jahn–Teller effect. Based on these local structure data, the calculated g-factors are in good agreement with the observations. The signs of A// and A⊥ for the Cu2+ center are suggested in the discussion

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ACKNOWLEDGMENTS

This work was supported by the PhD Startup Fund of Jiangsu University of Science and Technology (grant no. 120170003).

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

    J. Z. Lin, B. F. Zhang, P. Xiao, Y. Zhao & Y. F. Zhang

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Lin, J.Z., Zhang, B.F., Xiao, P. et al. Investigations on the Local Structure and EPR Parameters of Cu2+ in Oxyfluoroborate Glasses. Glass Phys Chem 46, 389–395 (2020). https://doi.org/10.1134/S1087659620050041

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