• Studies of the defect structure from the calculations of optical and electron paramagnetic resonance spectra for Ni2+ centre in $\alpha-LiIO_{3}$ crystal

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    • Keywords


      Optical spectra; electron paramagnetic resonance; defect structure; Ni2+; 𝛼-LiIO3.

    • Abstract


      By calculating the optical spectrum band positions and EPR parameters (𝑔 factors, $g_{\parallel}$ , $g_{\perp}$ and zero-field splitting 𝐷) by diagonalizing the complete energy matrix of 3d8 ions in trigonal symmetry, the defect structure of Ni2+ centre in 𝛼-LiIO3 crystal is studied. It is found that to reach the good fits of optical and EPR data between calculation and experiment, the Ni2+ ion should shift by $\Delta z \approx 0.298$ Å along C3 -axis and the O2− ions between the Ni2+ ion and Li+ vacancy (V$_{Li}$) should be displaced away from the V$_{Li}$ by $\Delta x \approx 0.097$ Å because of the electrostatic interaction. The results are discussed.

    • Author Affiliations


      Feng Wen-Lin1 2 Zheng Wen-Chen1 3

      1. Department of Material Science, Sichuan University, Chengdu 610064, People's Republic of China
      2. Department of Applied Physics, Chongqing Institute of Technology, Chongqing 400050, People's Republic of China
      3. International Centre for Materials Physics, Chinese Academy of Sciences, Shengyang 110016, People's Republic of China
    • Dates

  • Pramana – Journal of Physics | News

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