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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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09538984_v22_n27_p_Ferrari http://hdl.handle.net/20.500.12110/paper_09538984_v22_n27_p_Ferrari |
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paper:paper_09538984_v22_n27_p_Ferrari2023-06-08T15:55:37Z Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies Ferrari, Valeria Paola Llois, Ana María Vildosola, Verónica L. 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. 2010 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09538984_v22_n27_p_Ferrari 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, Valeria Paola Llois, Ana María Vildosola, Verónica L. 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. |
| author |
Ferrari, Valeria Paola Llois, Ana María Vildosola, Verónica L. |
| author_facet |
Ferrari, Valeria Paola Llois, Ana María Vildosola, Verónica L. |
| author_sort |
Ferrari, Valeria Paola |
| 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 |
| publishDate |
2010 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09538984_v22_n27_p_Ferrari http://hdl.handle.net/20.500.12110/paper_09538984_v22_n27_p_Ferrari |
| work_keys_str_mv |
AT ferrarivaleriapaola codopedceriatendencytowardsferromagnetismdrivenbyoxygenvacancies AT lloisanamaria codopedceriatendencytowardsferromagnetismdrivenbyoxygenvacancies AT vildosolaveronical codopedceriatendencytowardsferromagnetismdrivenbyoxygenvacancies |
| _version_ |
1768546593552728064 |