Anisotropic relaxations introduced by Cd impurities in Rutile TiO2: first-principles calculations and experimental support

Abstract

We present an ab initio study of the relaxations introduced in TiO2 when a Cd impurity substitutes a Ti atom and the 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, V33, 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 V33 at the Cd site is parallel to either the [110] or the [1\bar{1}0] crystal axis.

4 pages, 3 figures. Accepted in PRL

Cited by in corpus (7)

• The problem of a metal impurity in an oxide: ab-initio study of electronic and structural properties of Cd in Rutile TiO2
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• Electric-Field Gradient at Cd Impurities in In2o3. A FLAPW Study
• First-principles study of orthorhombic CdTiO3 perovskite
• The role of metallic impurities in oxide semiconductors: first-principles calculations and PAC experiments
• Ab initio based description of the unusual temperature increase of the electric field gradient at Ti sites in rutile TiO2