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

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      https://www.ias.ac.in/article/fulltext/pram/074/04/0643-0651

    • Keywords

       

      Electron paramagnetic resonance; crystal- and ligand-field theory; Ir2+; NaCl.

    • Abstract

       

      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.

    • Author Affiliations

       

      Y-X Hu1 S-Y Wu1 2 X-F Wang1 P Xu1

      1. Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610 054, People’s Republic of China
      2. International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, People’s Republic of China
    • Dates

       
  • Pramana – Journal of Physics | News

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