Magnetic anisotropy and electronic structure in surface-supported single rare-earth atom magnets: a topical review
Abstract
Surface-supported single rare-earth atom magnets represent an ultimate limit of magnetic miniaturisation, where information storage is reduced to the scale of an individual atom. At this limit, magnetism is intrinsically quantum mechanical and governed by the interplay of strong electron correlations, crystal-field (CF) effects, and spin-orbit coupling within the localisedshell. In this review, we summarise and analyse recent theoretical advances in the description of rare-earth adatoms, with particular emphasis on approaches that go beyond conventional static mean-field DFT+, which may exhibit multiple metastable solutions and treat magnetic anisotropy in a semiclassical manner. We discuss a predictive framework combining relativistic density functional theory with an Anderson impurity model treatment of the multiconfigurationalshell (DFT+(HIA)), enabling a consistent description of strong correlations, multiplet structure, and quantum tunnelling effects induced by transverse CF terms. As a representative case, we review the electronic structure and magnetic anisotropy of Dy adatoms on insulating MgO and spin-polarised graphene/Ni substrates. For Dy@MgO, an apparent perpendicular anisotropy is strongly reduced by quantum tunnelling driven by transverse CF terms, effectively shifting the easy axis towards the surface plane. In contrast, Dy@Gr/Ni(111) realises a robust perpendicular magnetic configuration at the single-atom level. Here, the large positive magnetic anisotropy…
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