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The defect structure and the anisotropic  g  factors of a tetragonal Ni 3+  center in PbTiO 3  are theoretically investigated from improved perturbation formulas of the  g  factors for a 3d 7  ion with low spin  S  = 1/2 in tetragonally elongated octahedra, established in this work. Based on the studies, the distance between the impurity Ni 3+  and the center of the oxygen octahedron is found to be about 0.14 Å, which is smaller than that ( ≈  0 . 3 Å) for the host Ti 4+  site due to the inward shift ( ≈  0 . 16 Å ) towards the center of the oxygen octahedron. The theoretical  g  factors based on the above defect structure agree well with the observed values.

Theoretical Investigations of the Defect Structure and the g Factors of a Tetragonal Ni 3+ Center in PbTiO 3