%0 Journal Article
%T Theoretical studies of the local structure and the EPR parameters for substitutional Mo5+ in TiO2
%A Lin
%A Ji- Zi
%J Brazilian Journal of Physics
%D 2010
%I Scientific Electronic Library Online
%R 10.1590/S0103-97332010000300016
%X 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.
%K electron paramagnetic resonance (epr)
%K crystal- fields and spin hamiltonians
%K mo5+
%K rutile(tio2).
%U http://www.scielo.br/scielo.php?script=sci_abstract&pid=S0103-97332010000300016&lng=en&nrm=iso&tlng=en