Artículo
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
Fecha de publicación:
01/2020
Editorial:
Elsevier
Revista:
Computational Materials Science
ISSN:
0927-0256
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
GIPAW
,
YTTRIA
,
LOCAL STRUCTURE
,
EECTRIC FIELD GRADIENTS
,
DOPED CERAMICS
,
IMPURITY
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Articulos(CETMIC)
Articulos de CENTRO TECNOL.DE REC.MINERALES Y CERAMICA (I)
Articulos de CENTRO TECNOL.DE REC.MINERALES Y CERAMICA (I)
Articulos(IFLP)
Articulos de INST.DE FISICA LA PLATA
Articulos de INST.DE FISICA LA PLATA
Citación
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
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