%0 Journal Article
%A Errico, L. A.
%A Fabricius, G.
%A Rentería, M
%A Presa Muñoz del Toro, Patricia de la
%A Forker, M.
%T Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: First-principles calculations and experimental support
%D 2002
%@ 0031-9007
%U https://hdl.handle.net/20.500.14352/60212
%X We present an ab initio study of the relaxations introduced in TiO₂  when a Cd impurity substitutes a Ti atom and an experimental test of this calculation by a perturbed-angular-correlation (PAC) measurement of the orientation of the electric-field gradient (EFG) tensor at the Cd site. The ab initio calculation predicts strong anisotropic relaxations of the nearest oxygen neighbors of the impurity and a change of the orientation of the largest EFG tensor component, V_(33) , from the [001] to the [110] direction upon substitution of a Ti atom by a Cd impurity. The last prediction is confirmed by the PAC experiment that shows that V_(33) at the Cd site is parallel to either the [110] or the [1͞10]  crystal axis.
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