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

dc.creatorErrico, Leonardo Antonio
dc.creatorFabricius, Gabriel
dc.creatorRentería, Mario
dc.creatorPresa, P. de la
dc.creatorForker, M.
dc.date2002-07-15
dc.date2021-10-12T16:57:35Z
dc.date.accessioned2023-07-15T03:35:07Z
dc.date.available2023-07-15T03:35:07Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/126478
dc.identifierissn:0031-9007
dc.identifierissn:1079-7114
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/7466270
dc.descriptionWe 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.
dc.descriptionFacultad de Ciencias Exactas
dc.formatapplication/pdf
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-sa/4.0/
dc.rightsCreative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.subjectFísica
dc.subjectTensor
dc.subjectPhysics
dc.subjectMössbauer effect
dc.subjectOrientation (vector space)
dc.subjectAtom
dc.subjectCondensed matter physics
dc.subjectAb initio
dc.subjectNuclear magnetic resonance
dc.subjectCrystal
dc.subjectImpurity
dc.subjectAnisotropy
dc.titleAnisotropic relaxations introduced by Cd impurities in rutile TiO₂: first-principles calculations and experimental support
dc.typeArticulo
dc.typeArticulo


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