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

AUTOR(ES)
FONTE

Brazilian Journal of Physics

DATA DE PUBLICAÇÃO

2010-09

RESUMO

The electron paramagnetic resonance(EPR) parameters g-factors g i(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.

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