RT Journal Article
T1 Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: First-principles calculations and experimental support
A1 Errico, L. A.
A1 Fabricius, G.
A1 Rentería, M
A1 Presa Muñoz del Toro, Patricia de la
A1 Forker, M.
AB 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.
PB American Physical Society
SN 0031-9007
YR 2002
FD 2002-07-29
LK https://hdl.handle.net/20.500.14352/60212
UL https://hdl.handle.net/20.500.14352/60212
LA eng
NO ©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.
NO CONICET, Argentina
NO ANPCyT, Argentina
NO Fu. Antorchas, Argentina
NO DFG, Alemania
DS Docta Complutense
RD 8 may 2024