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dc.contributor.author
Richard, Diego
dc.contributor.author
Gil Rebaza, Arles Víctor
dc.date.available
2022-04-11T19:57:44Z
dc.date.issued
2020-01
dc.identifier.citation
Richard, Diego; Gil Rebaza, Arles Víctor; The GIPAW approach for the study of local structures and the electric field gradients at Cd and Ta impurity sites. Application to doped yttria ceramics; Elsevier; Computational Materials Science; 171; 1-2020; 1-8
dc.identifier.issn
0927-0256
dc.identifier.uri
http://hdl.handle.net/11336/154983
dc.description.abstract
We report a first-principles study on the structural properties, the electronic structure and the hyperfine properties of the pure, Cd-, and Ta-doped yttria (Y2O3) using the Gauge-Including Projector Augmented Waves (GIPAW) method. The purpose of this work is to assess the accuracy of the GIPAW method for the prediction of the electric field gradient (EFG) at the impurity sites. We analyzed the local structural variations in Y2O3 due to cationic substitution with acceptor (Cd) or donor (Ta) impurities, and how these structural changes modify the electronic structure through the appearance of impurity levels in the density of states. Furthermore, relations between the local structural changes and the variation of the EFGs have been found. From the comparison with available experimental data, we conclude that impurities try to reconstruct local environments similar to those of their respective oxides, and are completely ionized. In addition, this work shows that the GIPAW method is very suitable to calculate accurately the EFG at Cd and Ta impurity sites, as an alternative to the all-electron methods.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
GIPAW
dc.subject
YTTRIA
dc.subject
LOCAL STRUCTURE
dc.subject
EECTRIC FIELD GRADIENTS
dc.subject
DOPED CERAMICS
dc.subject
IMPURITY
dc.subject.classification
Física de los Materiales Condensados
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
The GIPAW approach for the study of local structures and the electric field gradients at Cd and Ta impurity sites. Application to doped yttria ceramics
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-09-06T17:13:27Z
dc.journal.volume
171
dc.journal.pagination
1-8
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Richard, Diego. 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: Gil Rebaza, Arles Víctor. 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.journal.title
Computational Materials Science
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.commatsci.2019.109224
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0927025619305233?via%3Dihub
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