EPR parameters and defect structure of the tetrahedral Ti3+ defect center in beryl crystal |
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Authors: | Mei Yang Wu Xiao-Xuan |
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Institution: | 1. Department of Material Science , Sichuan University , Chengdu, 610064, P. R. China;2. Department of Material Science , Sichuan University , Chengdu, 610064, P. R. China;3. Department of Physics , Civil Aviation Flying Institute of China , Guanghan, 618307, P. R. China;4. International Center for Materials Physics , Chinese Academy of Sciences , Shenyang, 110016, P. R. China |
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Abstract: | The EPR parameters (g factors g i and hyperfine structure constants A i , where i=x, y, z) of Ti3+ ion at the tetrahedral Si4+ site of beryl crystals are calculated within the rhombic symmetry approximation from the high-order perturbation formulas based on the two-spin-orbit (SO)-parameter model. In these formulas both the contribution due to the SO coupling parameter of the central 3d1 ion and that of ligand ions are considered. From the calculations, the defect structure of the Ti3+ defect center in beryl crystal is estimated and the EPR parameters g x , g y , g z and A y are reasonably explained. The values of the parameters A x and A z (which were not reported) are suggested and remain to be checked by the further experimental studies. |
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Keywords: | Electron paramagnetic resonance Crystal- and ligand-field theory Defect structure Ti3+ beryl |
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