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Investigations on the local structure and the spin-Hamiltonian parameters for the tetragonal Cu2+ centre in ZnGeF6⋅6H2O crystal

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Abstract

The spin-Hamiltonian parameters (g factors g ∥, g ⊥ and hyperfine structure constants A ∥, A ⊥) and the local structure for the tetragonal Cu2+ centre in trigonal ZnGeF6⋅6H2O crystal are theoretically studied using the perturbation formulae of these parameters for a 3 d 9 ion in tetragonally elongated octahedra. In the calculations, the contributions to the spin-Hamiltonian parameters from ligand orbital and spin-orbit coupling are included on the basis of the cluster approach in view of moderate covalency of the studied systems, and the required crystal-field parameters are obtained using the superposition model and the local structures of the studied [Cu(H2O)6] 2+ cluster. According to the calculations, the ligand octahedra around Cu2+ suffer relative elongation τ (≈ 0.085 Å) along the [0 0 1] (or C 4) axis for the tetragonal Cu2+ centres in ZnGeF6⋅6H2O crystal, due to the Jahn–Teller effect. The calculated results show good agreement with the experimental data.

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Acknowledgement

This work was financially supported by Jiangxi Provincial Department of Education (Grant G151058) and the Chinese Natural Science Foundation (Grants 11365017, 11465015).

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Authors and Affiliations

  1. School of Physics and Electronic Information, Shangrao Normal University, Shangrao Jiangxi, 334000, People’s Republic of China

    LI CHAO-YING, HUANG YING & ZHENG XUE MEI

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  1. LI CHAO-YING
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  2. HUANG YING
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  3. ZHENG XUE MEI
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Correspondence to LI CHAO-YING.

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CHAO-YING, L., YING, H. & MEI, Z.X. Investigations on the local structure and the spin-Hamiltonian parameters for the tetragonal Cu2+ centre in ZnGeF6⋅6H2O crystal. Pramana - J Phys 87, 22 (2016). https://doi.org/10.1007/s12043-016-1234-6

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  • DOI: https://doi.org/10.1007/s12043-016-1234-6

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