Surface anisotropy of iron oxide nanoparticles and slabs from first principles: Influence of coatings and ligands as a test of the Heisenberg model - Le Mans Université
Article Dans Une Revue Journal of Magnetism and Magnetic Materials Année : 2017

Surface anisotropy of iron oxide nanoparticles and slabs from first principles: Influence of coatings and ligands as a test of the Heisenberg model

Résumé

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.
Fichier principal
Vignette du fichier
anis_4.pdf (1.02 Mo) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-01906076 , version 1 (17-12-2018)

Identifiants

Citer

Katarzyna Brymora, Florent Calvayrac. Surface anisotropy of iron oxide nanoparticles and slabs from first principles: Influence of coatings and ligands as a test of the Heisenberg model. Journal of Magnetism and Magnetic Materials, 2017, 434, pp.14 - 22. ⟨10.1016/j.jmmm.2017.03.034⟩. ⟨hal-01906076⟩
71 Consultations
171 Téléchargements

Altmetric

Partager

More