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Studies of the defect structure from the calculations of optical and electron paramagnetic resonance spectra for Ni2+ centre in α-LiIO3 crystal

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Abstract

By calculating the optical spectrum band positions and EPR parameters (g factors, g‖, g⊥ 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 Δz ≈ 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 Δx ≈ 0.097 Å because of the electrostatic interaction. The results are discussed.

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Authors and Affiliations

  1. Department of Material Science, Sichuan University, Chengdu, 610064, People’s Republic of China

    Wen-Lin Feng & Wen-Chen Zheng

  2. Department of Applied Physics, Chongqing Institute of Technology, Chongqing, 400050, People’s Republic of China

    Wen-Lin Feng

  3. International Centre for Materials Physics, Chinese Academy of Sciences, Shengyang, 110016, People’s Republic of China

    Wen-Chen Zheng

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  1. Wen-Lin Feng
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  2. Wen-Chen Zheng
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Correspondence to Wen-Lin Feng.

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Feng, WL., Zheng, WC. Studies of the defect structure from the calculations of optical and electron paramagnetic resonance spectra for Ni2+ centre in α-LiIO3 crystal. Pramana - J Phys 71, 573–578 (2008). https://doi.org/10.1007/s12043-008-0132-y

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  • DOI: https://doi.org/10.1007/s12043-008-0132-y

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