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Surface anisotropy of iron oxide nanoparticles and slabs from first principles: Influence of coatings and ligands as a test of the Heisenberg model
Abstract : We performed ab initio computations of the magnetic properties of simple iron oxide clusters and slabs. We considered an iron oxide cluster functionalized by a molecule or glued to a gold cluster of the same size. We also considered a magnetite slab coated by cobalt oxide or a mixture of iron oxide and cobalt oxide. The changes in magnetic behavior were explored using constrained magnetic calculations. A possible value for the surface anisotropy was estimated from the fit of a classical Heisenberg model on ab ini-tio results. The value was found to be compatible with estimations obtained by other means, or inferred from experimental results. The addition of a ligand, coating, or of a metallic nanoparticle to the systems degraded the quality of the description by the Heisenberg Hamiltonian. Proposing a change in the aniso-tropies allowing for the proportion of each transition atom we could get a much better description of the magnetism of series of hybrid cobalt and iron oxide systems.
Littérature citée [25 références]
https://hal-univ-lemans.archives-ouvertes.fr/hal-01906076
Contributeur : Florent Calvayrac <>
Soumis le : lundi 17 décembre 2018 - 11:23:10
Dernière modification le : lundi 14 juin 2021 - 10:03:22
Archivage à long terme le : : lundi 18 mars 2019 - 12:32:08
Contributeur : Florent Calvayrac <>
Soumis le : lundi 17 décembre 2018 - 11:23:10
Dernière modification le : lundi 14 juin 2021 - 10:03:22
Archivage à long terme le : : lundi 18 mars 2019 - 12:32:08
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