Publication: Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: First-principles calculations and experimental support
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2002-07-29
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American Physical Society
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Abstract
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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©2002 The American Physical Society.
This work was supported by CONICET, ANPCyT, F. Antorchas (Argentina), and DFG (Germany). M. R. is indebted to J.-P. Dallas (CECM, Vitry) for the single crystals orientation and to A. Traverse (LURE) for valuable support on this project. We thank R. Vianden (ISKP) and A. F. Pasquevich (UNLP) for critical comments.