We analyse the spinterface formed by a C60 molecular layer on a Fe(001) surface covered by a two-dimensional Cr4O5 layer. We consider different geometries, by combining the high symmetry adsorption sites of the surface with three possible orientations of the molecules in a fully relaxed Density Functional Theory calculation.We show that the local hybridization between the electronic states of the Cr4O5 layer and those of the organic molecules is able to modify the magnetic coupling of the Cr atoms. Both the intra-layer and the inter-layer magnetic interaction is indeed driven by O atoms of the two-dimensional oxide. We demonstrate that the C60 adsorption on the energetically most stable site turns the ferromagnetic intra-layer coupling into an antiferromagnetic one, and that antiferromagnetic to ferromagnetic switching and spin patterning of the substrate are made possible by adsorption on other sites.
Keywords: Spinterface, C60,Density Functional Theory, Magnetic patterning, Cr4O5
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Orlando, F.; Fratesi, G.; Onida, G.; Achilli, S. Beilstein Arch. 2020, 202026. doi:10.3762/bxiv.2020.26.v1
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