Charge localization in Co-doped ceria with oxygen vacancies

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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Autores principales:	Murgida, Gustavo Ezequiel, Vildosola, Verónica L., Ferrari, Valeria Paola, Llois, Ana María
Publicado:	2012
Materias:	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
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00381098_v152_n5_p368_Murgida http://hdl.handle.net/20.500.12110/paper_00381098_v152_n5_p368_Murgida
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00381098_v152_n5_p368_Murgida
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spelling	paper:paper_00381098_v152_n5_p368_Murgida2023-06-08T15:03:00Z Charge localization in Co-doped ceria with oxygen vacancies Murgida, Gustavo Ezequiel Vildosola, Verónica L. Ferrari, Valeria Paola Llois, Ana María 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 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. Fil:Murgida, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Vildosola, V. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferrari, V. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Llois, A.M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2012 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00381098_v152_n5_p368_Murgida http://hdl.handle.net/20.500.12110/paper_00381098_v152_n5_p368_Murgida
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	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
spellingShingle	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 Murgida, Gustavo Ezequiel Vildosola, Verónica L. Ferrari, Valeria Paola Llois, Ana María Charge localization in Co-doped ceria with oxygen vacancies
topic_facet	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
description	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.
author	Murgida, Gustavo Ezequiel Vildosola, Verónica L. Ferrari, Valeria Paola Llois, Ana María
author_facet	Murgida, Gustavo Ezequiel Vildosola, Verónica L. Ferrari, Valeria Paola Llois, Ana María
author_sort	Murgida, Gustavo Ezequiel
title	Charge localization in Co-doped ceria with oxygen vacancies
title_short	Charge localization in Co-doped ceria with oxygen vacancies
title_full	Charge localization in Co-doped ceria with oxygen vacancies
title_fullStr	Charge localization in Co-doped ceria with oxygen vacancies
title_full_unstemmed	Charge localization in Co-doped ceria with oxygen vacancies
title_sort	charge localization in co-doped ceria with oxygen vacancies
publishDate	2012
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00381098_v152_n5_p368_Murgida http://hdl.handle.net/20.500.12110/paper_00381098_v152_n5_p368_Murgida
work_keys_str_mv	AT murgidagustavoezequiel chargelocalizationincodopedceriawithoxygenvacancies AT vildosolaveronical chargelocalizationincodopedceriawithoxygenvacancies AT ferrarivaleriapaola chargelocalizationincodopedceriawithoxygenvacancies AT lloisanamaria chargelocalizationincodopedceriawithoxygenvacancies
_version_	1768545455585624064

Charge localization in Co-doped ceria with oxygen vacancies

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