title: Anisotropic relaxations introduced by Cd impurities in rutile TiO(2): first-principles calculations and experimental Support.
abstract: 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.
authors.affiliation: Departamento de Física, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. No. 67, 1900 La Plata, Argentina.
authors.forename: L A
authors.initials: LA
authors.lastname: Errico
authors.forename: G
authors.initials: G
authors.lastname: Fabricius
authors.forename: M
authors.initials: M
authors.lastname: Rentería
authors.forename: P
authors.initials: P
authors.lastname: de la Presa
authors.forename: M
authors.initials: M
authors.lastname: Forker