Theoretical investigations on the EPR parameters of VO2+ in anatase

The electron paramagnetic resonance (EPR) parameters g-factors g//, g^ and the hyperfine structure constants A//, A^ for VO2+ in anatase are calculated from the high order perturbation formulas of these parameters for a 3d1 ion in tetragonal symmetry (compressed octahedron). In these formulas, the contributions to the spin Hamiltonian parameters from the s-and p-orbitals as well as the spin-orbit coupling coefficient of the ligands are taken into account. On the basis of the studies, the angle between the metal-ligand bond and C4 axis is found to be about 3.1° bigger than the host value in the oxygen octahedron around V4+ site. The calculated EPR results are in good agreement with observed values.

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