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
id I19-R120-10915-126478
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Física
Tensor
Physics
Mössbauer effect
Orientation (vector space)
Atom
Condensed matter physics
Ab initio
Nuclear magnetic resonance
Crystal
Impurity
Anisotropy
spellingShingle Física
Tensor
Physics
Mössbauer effect
Orientation (vector space)
Atom
Condensed matter physics
Ab initio
Nuclear magnetic resonance
Crystal
Impurity
Anisotropy
Errico, Leonardo Antonio
Fabricius, Gabriel
Rentería, Mario
Presa, P. de la
Forker, M.
Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: first-principles calculations and experimental support
topic_facet Física
Tensor
Physics
Mössbauer effect
Orientation (vector space)
Atom
Condensed matter physics
Ab initio
Nuclear magnetic resonance
Crystal
Impurity
Anisotropy
description 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.
format Articulo
Articulo
author Errico, Leonardo Antonio
Fabricius, Gabriel
Rentería, Mario
Presa, P. de la
Forker, M.
author_facet Errico, Leonardo Antonio
Fabricius, Gabriel
Rentería, Mario
Presa, P. de la
Forker, M.
author_sort Errico, Leonardo Antonio
title Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: first-principles calculations and experimental support
title_short Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: first-principles calculations and experimental support
title_full Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: first-principles calculations and experimental support
title_fullStr Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: first-principles calculations and experimental support
title_full_unstemmed Anisotropic relaxations introduced by Cd impurities in rutile TiO₂: first-principles calculations and experimental support
title_sort anisotropic relaxations introduced by cd impurities in rutile tio₂: first-principles calculations and experimental support
publishDate 2002
url http://sedici.unlp.edu.ar/handle/10915/126478
work_keys_str_mv AT erricoleonardoantonio anisotropicrelaxationsintroducedbycdimpuritiesinrutiletio2firstprinciplescalculationsandexperimentalsupport
AT fabriciusgabriel anisotropicrelaxationsintroducedbycdimpuritiesinrutiletio2firstprinciplescalculationsandexperimentalsupport
AT renteriamario anisotropicrelaxationsintroducedbycdimpuritiesinrutiletio2firstprinciplescalculationsandexperimentalsupport
AT presapdela anisotropicrelaxationsintroducedbycdimpuritiesinrutiletio2firstprinciplescalculationsandexperimentalsupport
AT forkerm anisotropicrelaxationsintroducedbycdimpuritiesinrutiletio2firstprinciplescalculationsandexperimentalsupport
bdutipo_str Repositorios
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