Site localization of Cd impurities in sapphire

By combining first-principles electronic structure calculations and existing time-differential γ-γ perturbed-angular-correlation experiments we studied the site localization, the local environment, and the electronic structure of Cd impurities in sapphire (α-Al<sub>2</sub>O<sub>3&l...

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Detalles Bibliográficos
Autores principales: Darriba, Germán Nicolás, Rentería, Mario, Petrilli, H.M., Assali, L.V.C.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2012
Materias:
Ciencias Exactas
Cd impurities
Sapphire
Localization
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/96162
https://ri.conicet.gov.ar/11336/75080
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.86.075203
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-96162
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Cd impurities
Sapphire
Localization
spellingShingle Ciencias Exactas
Cd impurities
Sapphire
Localization
Darriba, Germán Nicolás
Rentería, Mario
Petrilli, H.M.
Assali, L.V.C.
Site localization of Cd impurities in sapphire
topic_facet Ciencias Exactas
Cd impurities
Sapphire
Localization
description By combining first-principles electronic structure calculations and existing time-differential γ-γ perturbed-angular-correlation experiments we studied the site localization, the local environment, and the electronic structure of Cd impurities in sapphire (α-Al<sub>2</sub>O<sub>3</sub>) single crystals in different charged states. The ab initio calculations were performed with the full-potential augmented plane wave plus local orbitals method and the projector augmented wave method. Comparing the calculated electric-field-gradient tensor at the Cd nuclei in the α-Al<sub>2</sub>O<sub>3</sub> host lattice and the corresponding available experimental values, we have seen that it is equally possible for Cd to replace an Al atom (in a negative charge state) or to be placed in an interstitial site (in a neutral charge state). To finally address the issue of the Cd impurity localization, we performed formation energy calculations. These results have shown that Cd placed in the substitutional Al site, in the negatively charged state, is the most probable configuration.
format Articulo
Articulo
author Darriba, Germán Nicolás
Rentería, Mario
Petrilli, H.M.
Assali, L.V.C.
author_facet Darriba, Germán Nicolás
Rentería, Mario
Petrilli, H.M.
Assali, L.V.C.
author_sort Darriba, Germán Nicolás
title Site localization of Cd impurities in sapphire
title_short Site localization of Cd impurities in sapphire
title_full Site localization of Cd impurities in sapphire
title_fullStr Site localization of Cd impurities in sapphire
title_full_unstemmed Site localization of Cd impurities in sapphire
title_sort site localization of cd impurities in sapphire
publishDate 2012
url http://sedici.unlp.edu.ar/handle/10915/96162
https://ri.conicet.gov.ar/11336/75080
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.86.075203
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