Site localization of Cd impurities in sapphire
- Autores
- Darriba, Germán Nicolás; Rentería, Mario; Petrilli, H.M.; Assali, L.V.C.
- Año de publicación
- 2012
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- 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-Al2O3) 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-Al2O3 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.
Instituto de Física La Plata - Materia
-
Ciencias Exactas
Cd impurities
Sapphire
Localization - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/96162
Ver los metadatos del registro completo
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Site localization of Cd impurities in sapphireDarriba, Germán NicolásRentería, MarioPetrilli, H.M.Assali, L.V.C.Ciencias ExactasCd impuritiesSapphireLocalizationBy 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.Instituto de Física La Plata2012-08-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/96162enginfo:eu-repo/semantics/altIdentifier/url/https://ri.conicet.gov.ar/11336/75080info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.86.075203info:eu-repo/semantics/altIdentifier/issn/1098-0121info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.86.075203info:eu-repo/semantics/altIdentifier/hdl/11336/75080info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/2.5/ar/Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Argentina (CC BY-NC-SA 2.5)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-03T10:52:37Zoai:sedici.unlp.edu.ar:10915/96162Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-03 10:52:37.297SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
Site localization of Cd impurities in sapphire |
| title |
Site localization of Cd impurities in sapphire |
| spellingShingle |
Site localization of Cd impurities in sapphire Darriba, Germán Nicolás Ciencias Exactas Cd impurities Sapphire Localization |
| 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 |
| dc.creator.none.fl_str_mv |
Darriba, Germán Nicolás Rentería, Mario Petrilli, H.M. Assali, L.V.C. |
| author |
Darriba, Germán Nicolás |
| author_facet |
Darriba, Germán Nicolás Rentería, Mario Petrilli, H.M. Assali, L.V.C. |
| author_role |
author |
| author2 |
Rentería, Mario Petrilli, H.M. Assali, L.V.C. |
| author2_role |
author author author |
| dc.subject.none.fl_str_mv |
Ciencias Exactas Cd impurities Sapphire Localization |
| topic |
Ciencias Exactas Cd impurities Sapphire Localization |
| dc.description.none.fl_txt_mv |
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. Instituto de Física La Plata |
| 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. |
| publishDate |
2012 |
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2012-08-09 |
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http://sedici.unlp.edu.ar/handle/10915/96162 |
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eng |
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eng |
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