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Título:
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Anisotropic relaxations introduced by Cd impurities in rutile TiO?: First-principles calculations and experimental support
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Autores:
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Errico, L. A. ;
Fabricius, G. ;
Rentería, M ;
Presa Muñoz del Toro, Patricia de la ;
Forker, M.
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Tipo de documento:
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texto impreso
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Editorial:
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American Physical Society, 2002-07-29
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Dimensiones:
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application/pdf
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Nota general:
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info:eu-repo/semantics/openAccess
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Idiomas:
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Palabras clave:
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Estado = Publicado
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Materia = Ciencias: Física: Física de materiales
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Materia = Ciencias: Física: Física del estado sólido
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Tipo = Artículo
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Resumen:
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We present an ab initio study of the relaxations introduced in TiO? 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 [1?10] crystal axis.
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En línea:
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https://eprints.ucm.es/45625/1/DeLaPresaP%2017%20libre.pdf
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