Investigations of the Spin-Hamiltonian Parameters and Defect Structure for the (TiO) Tetrahedral Clusters in ZrSiO: Ti Crystal

The spin-Hamiltonian parameters (g factors g, g and hyperfine structure constants A, A, where i = // or ⊥, A and A denote the values of isotopes Ti and Ti) of Ti ions at the tetragonal tetrahedral Si sites in ZrSiO crystal are computed from the high-order perturbation formulas based on the cluster approach where the contributions due to both the d orbitals of central d ion and p orbitals of ligand ion are considered. The calculated results are reasonably coincident with the experimental values. The defect structure of tetragonal (TiO) impurity cluster which differs from the replaced host (SiO) cluster in ZrSiO is evaluated from the calculation. The results are discussed.