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

the electron paramagnetic resonance(epr) parameters g-factors gi(i = x,y,z) and the hyperfine structure constants ai for the substitutional mo5+ in rutile are theoretically studied from the perturbation formulas of these parameters for a d1 ion in a rhombically compressed octahedron. on the basis of the studies, the oxygen octahedron around mo5+ is found to transform from the original elongation on the host ti4+ 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.