First principles Calculation of Dzyaloshinskii–Moriya interaction in 2D magnetic van der Waals heterostructures

Magnetic skyrmions are nanoscale spin textures promising for next-generation spintronic applications. Recent studies have demonstrated that skyrmions can be generated at the interface between a ferromagnetic layer and a nonmagnetic heavy-metal-based layer due to a large Dzyaloshinskii–Moriya interaction (DMI) induced by broken inversion symmetry and strong spin-orbit coupling. This usually requires multilayer heterostructures with sizable thickness, which limit the nanoscale application. Recent discoveries of two-dimensional (2D) magnets and the related van der Waals heterostructures offer the possibility for skyrmions to emerge at the atomic scale layer thickness. Here, we predict the emergence of a large DMI in bilayer magnetic van der Waals heterostructures composed of a 2D ferromagnetic metal Fe₃GeTe₂ monolayer and a nonmagnetic monolayer. Based on first-principles density functional theory calculations, we find that the DMI, the exchange coupling, and the magnetic anisotropy of the magnetic van der Waals heterostructures can be modulated by the interfacial proximity effect, leading to the tunable skyrmion behaviors. Our work indicates the 2D magnetic van der Waals heterostructures are promising platforms for the skyrmion-based spintronics.