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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todo:paper_00381098_v152_n5_p368_Murgida2023-10-03T14:49:05Z Charge localization in Co-doped ceria with oxygen vacancies Murgida, G.E. Vildosola, V. Ferrari, V. Llois, A.M. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00381098_v152_n5_p368_Murgida |
| institution |
Universidad de Buenos Aires |
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I-28 |
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R-134 |
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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, G.E. Vildosola, V. Ferrari, V. Llois, A.M. 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. |
| format |
JOUR |
| author |
Murgida, G.E. Vildosola, V. Ferrari, V. Llois, A.M. |
| author_facet |
Murgida, G.E. Vildosola, V. Ferrari, V. Llois, A.M. |
| author_sort |
Murgida, G.E. |
| 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 |
| url |
http://hdl.handle.net/20.500.12110/paper_00381098_v152_n5_p368_Murgida |
| work_keys_str_mv |
AT murgidage chargelocalizationincodopedceriawithoxygenvacancies AT vildosolav chargelocalizationincodopedceriawithoxygenvacancies AT ferrariv chargelocalizationincodopedceriawithoxygenvacancies AT lloisam chargelocalizationincodopedceriawithoxygenvacancies |
| _version_ |
1807315646227152896 |