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

We present an ab initio study of the relaxationsintroduced in TiO₂ when a Cd impurity substitutes a Ti atom and an experimental testof this calculation by a perturbed-angular-correlation (PAC) measurement ofthe orientation of the electric-field gradient (EFG) tensor at the Cd site. The ab initio cal...

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Detalles Bibliográficos
Autores principales: Errico, Leonardo Antonio, Fabricius, Gabriel, Rentería, Mario, Presa, P. de la, Forker, M.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2002
Materias:
Física
Tensor
Physics
Mössbauer effect
Orientation (vector space)
Atom
Condensed matter physics
Ab initio
Nuclear magnetic resonance
Crystal
Impurity
Anisotropy
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/126478
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
Descripción
Sumario:We present an ab initio study of the relaxationsintroduced in TiO₂ when a Cd impurity substitutes a Ti atom and an experimental testof this calculation by a perturbed-angular-correlation (PAC) measurement ofthe orientation of the electric-field gradient (EFG) tensor at the Cd site. The ab initio calculation predicts strong anisotropicrelaxations of the nearest oxygen neighbors of the impurity and a change ofthe 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 [110] crystal axis.

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