Resumo

LIN, Ji- Zi. Theoretical studies of the local structure and the EPR parameters for substitutional Mo⁵⁺ in TiO₂. Braz. J. Phys. [online]. 2010, vol.40, n.3, pp. 344-347. ISSN 0103-9733.  http://dx.doi.org/10.1590/S0103-97332010000300016.

The electron paramagnetic resonance(EPR) parameters g-factors g_i(i = x,y,z) and the hyperfine structure constants A_i 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.

Palavras-chave : Electron paramagnetic resonance (EPR); Crystal- fields and spin hamiltonians; Mo5+; Rutile(TiO2).