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Errico, L. A. and Fabricius, G. and Rentería, M and Presa Muñoz del Toro, Patricia de la and Forker, M. (2002) Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: First-principles calculations and experimental support. Physical review letters, 89 (3). ISSN 0031-9007
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Official URL: http://dx.doi.org/10.1103/PhysRevLett.89.055503
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.
| Item Type: | Article |
|---|---|
| Additional Information: | ©2002 The American Physical Society. |
| Uncontrolled Keywords: | Electric-field gradients; Ab-initio; Temperature-dependence; Approximation; Cd-111; Oxides; Sites |
| Subjects: | Sciences > Physics > Materials Sciences > Physics > Solid state physics |
| ID Code: | 45625 |
| Deposited On: | 04 Dec 2017 12:26 |
| Last Modified: | 04 Dec 2017 12:26 |
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