Studies of the defect structure from the calculations of optical and electron paramagnetic resonance spectra for Ni2+ centre in ð?›¼-LiIO3 crystal

Pramana

Zheng Wen-Chen1¹  Feng Wen-Lin1 2¹ 

[1] Department of Material Science, Sichuan University, Chengdu 610064, People's Republic of China$$

关键词: Optical spectra;    electron paramagnetic resonance;    defect structure;    Ni2+;    ð?›¼-LiIO3.;   

DOI  :  

学科分类：物理（综合）

来源: Indian Academy of Sciences

【 摘 要 】

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 𝛥 𝑧 ≈ 0.298 Å along C3 -axis and the O2− ions between the Ni2+ ion and Li+ vacancy (𝑉Li) should be displaced away from the 𝑉Li by 𝛥 𝑥 ≈ 0.097 Å because of the electrostatic interaction. The results are discussed.

【 授权许可】

Unknown