Brazilian Journal of Physics
versão impressa ISSN 0103-9733
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 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.
Palavras-chave : Electron paramagnetic resonance (EPR); Crystal- fields and spin hamiltonians; Mo5+; Rutile(TiO2).