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Abstract:

In this paper we report density functional theory (DFT) calculations on bulk cerium oxide (ceria) doped with magnetic impurities of cobalt atoms in the presence of oxygen vacancies. Using the framework of the DFT+U approach to take into account the effects of electronic correlations in the Ce 4f states, we evaluate the relative stability of different configurations of vacancies. We show that, within the approximations considered, the vacancies tend to locate close to the Co impurities. In addition, we address the issue of the charge localization that takes place due to de-oxygenation processes, finding that the excess electrons reside at Ce atoms which are next-nearest neighbors of the vacancy sites. © 2011 Elsevier Ltd. All rights reserved.

Registro:

Documento: Artículo
Título:Charge localization in Co-doped ceria with oxygen vacancies
Autor:Murgida, G.E.; Vildosola, V.; Ferrari, V.; Llois, A.M.
Filiación:Centro Atómico Constituyentes, GIyA, CNEA, San Martín, Buenos Aires, Argentina
Consejo Nacional de Investigaciones Científicas y Técnicas, C1033AAJ, Buenos Aires, Argentina
Departamento de Física Juan José Giambiagi, FCEyN, UBA, Buenos Aires, Argentina
Palabras clave:A. Ceria; A. Diluted magnetic oxides; D. Charge localization; Ce 4f state; Cerium oxides; Charge localization; Co-doped; Cobalt atoms; Density functional theory calculations; Deoxygenations; Diluted magnetic oxide; Electronic correlation; Excess electrons; Magnetic impurity; Relative stabilities; Vacancy sites; Cerium; Cerium compounds; Cobalt; Density functional theory; Impurities; Oxygen; Oxygenation; Oxygen vacancies
Año:2012
Volumen:152
Número:5
Página de inicio:368
Página de fin:371
DOI: http://dx.doi.org/10.1016/j.ssc.2011.12.010
Título revista:Solid State Communications
Título revista abreviado:Solid State Commun
ISSN:00381098
CODEN:SSCOA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00381098_v152_n5_p368_Murgida

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Citas:

---------- APA ----------
Murgida, G.E., Vildosola, V., Ferrari, V. & Llois, A.M. (2012) . Charge localization in Co-doped ceria with oxygen vacancies. Solid State Communications, 152(5), 368-371.
http://dx.doi.org/10.1016/j.ssc.2011.12.010
---------- CHICAGO ----------
Murgida, G.E., Vildosola, V., Ferrari, V., Llois, A.M. "Charge localization in Co-doped ceria with oxygen vacancies" . Solid State Communications 152, no. 5 (2012) : 368-371.
http://dx.doi.org/10.1016/j.ssc.2011.12.010
---------- MLA ----------
Murgida, G.E., Vildosola, V., Ferrari, V., Llois, A.M. "Charge localization in Co-doped ceria with oxygen vacancies" . Solid State Communications, vol. 152, no. 5, 2012, pp. 368-371.
http://dx.doi.org/10.1016/j.ssc.2011.12.010
---------- VANCOUVER ----------
Murgida, G.E., Vildosola, V., Ferrari, V., Llois, A.M. Charge localization in Co-doped ceria with oxygen vacancies. Solid State Commun. 2012;152(5):368-371.
http://dx.doi.org/10.1016/j.ssc.2011.12.010