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
Autores principales: Murgida, G.E., Vildosola, V., Ferrari, V., Llois, A.M.
Formato: JOUR
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: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

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