• Y-X Hu

      Articles written in Pramana – Journal of Physics

    • Theoretical study of the electron paramagnetic resonance parameters and local structure for the tetragonal Ir2+ centre in NaCl

      Y-X Hu S-Y Wu X-F Wang P Xu

      More Details Abstract Fulltext PDF

      The electron paramagnetic resonance (EPR) parameters (the 𝑔 factors, hyperfine structure constants and the superhyperfine parameters) for the tetragonal Ir2+ centre in NaCl are theoretically investigated from the perturbation formulas of these parameters for a 5d7 ion in tetragonally elongated octahedra. This impurity centre is attributed to the substitutional [IrCl6]4- cluster on host Na+ site, associated with the 4% relative elongation along the $C_{4}$-axis due to the Jahn–Teller effect. Despite the ionicity of host NaCl, the [IrCl6]4- cluster still exhibits moderate covalency and then the ligand orbital and spin-orbit coupling contributions should be taken into account. In addition, the theoretical EPR parameters based on the Jahn–Teller elongation show good agreement with the observed values.

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