Theoretical studies of the local structure and the EPR parameters for substitutional Mo5+ in TiO2

Abstract

The electron paramagnetic resonance(EPR) parameters g-factors g i (i=x,y,z) and the hyperfine structure constants A i for the substitutional Mo 5+ in rutile are theoretically studied from the perturbation formulas of these parameters for a d 1 ion in a rhombically compressed octahedron. On the basis of the studies, The oxygen octahedron around Mo 5+ is found to transform from the original elongation on the host Ti 4+ site to compression in the impurity center due to the Jahn-Teller effect. The calculated EPR parameters based on the above local structure in this work are in good agreement with the experimental data.