ArticleThe Journal of chemical physics2017
Single-molecule spin orientation control by an electric field.
Article in The Journal of chemical physics, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We report the effects of an electric field E on the spin orientations of nickelocene (Nc) deposited on the Cu surfaces by means of first-principles calculations. We employ the Hubbard-U corrected van der Waals density functional to take into account the strong correlation effects of the localized 3d electrons and the non-covalent binding involved in the molecule-surface coupling. We show that the deposited Nc molecule can switch between in-plane (in small E-field) and perpendicular magnetization (in large E-field). We find that the significant charge transfer between the molecule and the metallic surface plays a dominant role in the spin reorientation transition. From an electronic structure perspective, the shift in the Fermi level enhances the coupling between the occupied and unoccupied Ni-3d states of different spin states, which tends to facilitate the perpendicular magnetic anisotropy. These findings shed some light on the electrical control of the magnetic anisotropies of single-molecule magnets on metal surfaces.
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