Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies

We perform an electronic structure study for cerium oxide homogeneously doped with cobalt impurities, focusing on the role played by oxygen vacancies and structural relaxation. By means of full-potential abinitio methods, we explore the possibility of ferromagnetism as observed in recent experiments...

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Autores principales: Ferrari, V., Llois, A.M., Vildosola, V.
Formato: JOUR
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Acceso en línea:http://hdl.handle.net/20.500.12110/paper_09538984_v22_n27_p_Ferrari
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spelling todo:paper_09538984_v22_n27_p_Ferrari2023-10-03T15:51:29Z Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies Ferrari, V. Llois, A.M. Vildosola, V. Ab initio Cerium oxides Co-doped Degree of reduction Ferromagnetic alignment Ferromagnetic coupling Magnetization values Room-temperature ferromagnetism Systematic study Vacancy concentration Cerium Cerium compounds Cobalt Electronic structure Experiments Ferromagnetic materials Ferromagnetism Magnetic couplings Magnetic moments Oxygen Vacancies Oxygen vacancies ceric oxide cerium cesium cobalt fluorine ion iron oxide oxygen article chemistry conformation magnetism methodology physics Cerium Cesium Cobalt Fluorine Ions Iron Magnetics Molecular Conformation Oxides Oxygen Physics We perform an electronic structure study for cerium oxide homogeneously doped with cobalt impurities, focusing on the role played by oxygen vacancies and structural relaxation. By means of full-potential abinitio methods, we explore the possibility of ferromagnetism as observed in recent experiments. Our results indicate that oxygen vacancies seem to be crucial for the appearance of a ferromagnetic alignment among Co impurities, obtaining an increasing tendency towards ferromagnetism with growing vacancy concentration. However, the estimated couplings cannot explain the experimentally observed room-temperature ferromagnetism. In this systematic study, we draw relevant conclusions regarding the location of the oxygen vacancies and the magnetic couplings involved. In particular, we find that oxygen vacancies tend to nucleate in the neighborhood of Co impurities and we get a remarkably strong ferromagnetic coupling between Co atoms and the Ce3 + neighboring ions. The calculated magnetic moments per cell depend on the degree of reduction, which could explain the wide spread in the magnetization values observed in the experiments. © 2010 IOP Publishing Ltd. 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. Fil:Vildosola, V. 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_09538984_v22_n27_p_Ferrari
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Ab initio
Cerium oxides
Co-doped
Degree of reduction
Ferromagnetic alignment
Ferromagnetic coupling
Magnetization values
Room-temperature ferromagnetism
Systematic study
Vacancy concentration
Cerium
Cerium compounds
Cobalt
Electronic structure
Experiments
Ferromagnetic materials
Ferromagnetism
Magnetic couplings
Magnetic moments
Oxygen
Vacancies
Oxygen vacancies
ceric oxide
cerium
cesium
cobalt
fluorine
ion
iron
oxide
oxygen
article
chemistry
conformation
magnetism
methodology
physics
Cerium
Cesium
Cobalt
Fluorine
Ions
Iron
Magnetics
Molecular Conformation
Oxides
Oxygen
Physics
spellingShingle Ab initio
Cerium oxides
Co-doped
Degree of reduction
Ferromagnetic alignment
Ferromagnetic coupling
Magnetization values
Room-temperature ferromagnetism
Systematic study
Vacancy concentration
Cerium
Cerium compounds
Cobalt
Electronic structure
Experiments
Ferromagnetic materials
Ferromagnetism
Magnetic couplings
Magnetic moments
Oxygen
Vacancies
Oxygen vacancies
ceric oxide
cerium
cesium
cobalt
fluorine
ion
iron
oxide
oxygen
article
chemistry
conformation
magnetism
methodology
physics
Cerium
Cesium
Cobalt
Fluorine
Ions
Iron
Magnetics
Molecular Conformation
Oxides
Oxygen
Physics
Ferrari, V.
Llois, A.M.
Vildosola, V.
Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies
topic_facet Ab initio
Cerium oxides
Co-doped
Degree of reduction
Ferromagnetic alignment
Ferromagnetic coupling
Magnetization values
Room-temperature ferromagnetism
Systematic study
Vacancy concentration
Cerium
Cerium compounds
Cobalt
Electronic structure
Experiments
Ferromagnetic materials
Ferromagnetism
Magnetic couplings
Magnetic moments
Oxygen
Vacancies
Oxygen vacancies
ceric oxide
cerium
cesium
cobalt
fluorine
ion
iron
oxide
oxygen
article
chemistry
conformation
magnetism
methodology
physics
Cerium
Cesium
Cobalt
Fluorine
Ions
Iron
Magnetics
Molecular Conformation
Oxides
Oxygen
Physics
description We perform an electronic structure study for cerium oxide homogeneously doped with cobalt impurities, focusing on the role played by oxygen vacancies and structural relaxation. By means of full-potential abinitio methods, we explore the possibility of ferromagnetism as observed in recent experiments. Our results indicate that oxygen vacancies seem to be crucial for the appearance of a ferromagnetic alignment among Co impurities, obtaining an increasing tendency towards ferromagnetism with growing vacancy concentration. However, the estimated couplings cannot explain the experimentally observed room-temperature ferromagnetism. In this systematic study, we draw relevant conclusions regarding the location of the oxygen vacancies and the magnetic couplings involved. In particular, we find that oxygen vacancies tend to nucleate in the neighborhood of Co impurities and we get a remarkably strong ferromagnetic coupling between Co atoms and the Ce3 + neighboring ions. The calculated magnetic moments per cell depend on the degree of reduction, which could explain the wide spread in the magnetization values observed in the experiments. © 2010 IOP Publishing Ltd.
format JOUR
author Ferrari, V.
Llois, A.M.
Vildosola, V.
author_facet Ferrari, V.
Llois, A.M.
Vildosola, V.
author_sort Ferrari, V.
title Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies
title_short Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies
title_full Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies
title_fullStr Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies
title_full_unstemmed Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies
title_sort co-doped ceria: tendency towards ferromagnetism driven by oxygen vacancies
url http://hdl.handle.net/20.500.12110/paper_09538984_v22_n27_p_Ferrari
work_keys_str_mv AT ferrariv codopedceriatendencytowardsferromagnetismdrivenbyoxygenvacancies
AT lloisam codopedceriatendencytowardsferromagnetismdrivenbyoxygenvacancies
AT vildosolav codopedceriatendencytowardsferromagnetismdrivenbyoxygenvacancies
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