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EPR parameters and defect structure of the tetrahedral Ti3+ defect center in beryl crystal

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.