Anisotropic relaxations introduced by Cd impurities in rutile TiO(2): first-principles calculations and experimental Support.
We present an ab initio study of the relaxations introduced in TiO (2) 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 [1 1;0] crystal axis.
Errico
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Departamento de Física, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. No. 67, 1900 La Plata, Argentina.
Fabricius
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Rentería
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de la Presa
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Forker
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