Abstract

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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