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dc.contributor.author
Darriba, German Nicolas
dc.contributor.author
Rentería, Mario
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Petrilli, H.M.
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Assali, L.V.C.
dc.date.available
2019-04-26T16:14:02Z
dc.date.issued
2012-08
dc.identifier.citation
Darriba, German Nicolas; Rentería, Mario; Petrilli, H.M.; Assali, L.V.C.; Site localization of Cd impurities in sapphire; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 86; 7; 8-2012; 752031-7520312
dc.identifier.issn
1098-0121
dc.identifier.uri
http://hdl.handle.net/11336/75080
dc.description.abstract
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 2O 3) 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 2O 3 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. © 2012 American Physical Society.
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application/pdf
dc.language.iso
eng
dc.publisher
American Physical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Cd Impurities
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Ab Initio
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Dft
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Fp-Apw+Lo
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Cp-Paw
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Efg
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Formation Energies
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Aluminum Oxide
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Sapphire
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Astronomía
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Site localization of Cd impurities in sapphire
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-04-05T18:38:19Z
dc.journal.volume
86
dc.journal.number
7
dc.journal.pagination
752031-7520312
dc.journal.pais
Estados Unidos
dc.journal.ciudad
New York
dc.description.fil
Fil: Darriba, German Nicolas. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
dc.description.fil
Fil: Rentería, Mario. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
dc.description.fil
Fil: Petrilli, H.M.. Instituto de Física, Universidade Do Sao Paulo; Brasil
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Fil: Assali, L.V.C.. Instituto de Física, Universidade Do Sao Paulo; Brasil
dc.journal.title
Physical Review B: Condensed Matter and Materials Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1103/PhysRevB.86.075203
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.86.075203
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