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 A 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 A because of the electrostatic interaction. The results are discussed.
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