Charge localization in Co-doped ceria with oxygen vacancies

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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 sta...

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Detalles Bibliográficos
Autor principal: Murgida, G.E
Otros Autores: Vildosola, V., Ferrari, Valeria Paola, Llois, A.M
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2012
Acceso en línea:Registro en Scopus
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Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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100 1 |a Murgida, G.E. 
245 1 0 |a Charge localization in Co-doped ceria with oxygen vacancies 
260 |c 2012 
270 1 0 |m Murgida, G.E.; Centro Atómico Constituyentes, GIyA, CNEA, San Martín, Buenos Aires, Argentina; email: murgida@tandar.cnea.gov.ar 
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504 |a Ferrari, V., Llois, A.M., Vildosola, V., (2010) J. Phys.: Condens. Matter, 22, p. 276002 
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506 |2 openaire  |e Política editorial 
520 3 |a 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.  |l eng 
536 |a Detalles de la financiación: Agencia Nacional de Promoción Científica y Tecnológica 
536 |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas, PICT-R1776, UBACyT-X123, PIP-0258, PIP-0038 
536 |a Detalles de la financiación: The authors acknowledge the financial support from ANPCyT , CONICET and UBA for the following grants: PICT-R1776 , PIP-0258 , PIP-0038 , and UBACyT-X123 . V.F., V.L., and A.M.L. belong to CONICET’s research staff. 
593 |a Centro Atómico Constituyentes, GIyA, CNEA, San Martín, Buenos Aires, Argentina 
593 |a Consejo Nacional de Investigaciones Científicas y Técnicas, C1033AAJ, Buenos Aires, Argentina 
593 |a Departamento de Física Juan José Giambiagi, FCEyN, UBA, Buenos Aires, Argentina 
690 1 0 |a A. CERIA 
690 1 0 |a A. DILUTED MAGNETIC OXIDES 
690 1 0 |a D. CHARGE LOCALIZATION 
690 1 0 |a CE 4F STATE 
690 1 0 |a CERIUM OXIDES 
690 1 0 |a CHARGE LOCALIZATION 
690 1 0 |a CO-DOPED 
690 1 0 |a COBALT ATOMS 
690 1 0 |a DENSITY FUNCTIONAL THEORY CALCULATIONS 
690 1 0 |a DEOXYGENATIONS 
690 1 0 |a DILUTED MAGNETIC OXIDE 
690 1 0 |a ELECTRONIC CORRELATION 
690 1 0 |a EXCESS ELECTRONS 
690 1 0 |a MAGNETIC IMPURITY 
690 1 0 |a RELATIVE STABILITIES 
690 1 0 |a VACANCY SITES 
690 1 0 |a CERIUM 
690 1 0 |a CERIUM COMPOUNDS 
690 1 0 |a COBALT 
690 1 0 |a DENSITY FUNCTIONAL THEORY 
690 1 0 |a IMPURITIES 
690 1 0 |a OXYGEN 
690 1 0 |a OXYGENATION 
690 1 0 |a OXYGEN VACANCIES 
700 1 |a Vildosola, V. 
700 1 |a Ferrari, Valeria Paola 
700 1 |a Llois, A.M. 
773 0 |d 2012  |g v. 152  |h pp. 368-371  |k n. 5  |p Solid State Commun  |x 00381098  |w (AR-BaUEN)CENRE-2237  |t Solid State Communications 
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856 4 0 |u https://doi.org/10.1016/j.ssc.2011.12.010  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_00381098_v152_n5_p368_Murgida  |y Handle 
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