2023
DOI: 10.21203/rs.3.rs-2472864/v1
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Investigations of the spin-Hamiltonian parameters and defect structure for the (TiO 4 ) 5− tetrahedral clusters in ZrSiO 4 : Ti 3+ crystal

Abstract: The spin-Hamiltonian parameters (g factors g//, g⊥ and hyperfine structure constants 47Ai, 49Ai, where i = // or ⊥, 47Ai and 49Ai denote the values of isotopes 47Ti3+ and 49Ti3+) of the Ti3+ ions at the tetrahedral Si4+ sites in ZrSiO4 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 dn ion and p orbitals of ligand ion are considered. The calculated results are reasonably coincident with the experimental v… Show more

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