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The bilayer heterostructures composed of an ultrathin ferromagnetic metal(FM) and a material hosting strong spin-orbit (SO) coupling are principalresource for SO torque and spin-to-charge conversion nonequilibrium effects inspintronics. We demonstrate how hybridization of wavefunctions of Co layer anda monolayer of transition metal dichalcogenides (TMDs)---such as semiconductingMoSe$_2$ and WSe$_2$ or metallic TaSe$_2$---can lead to dramatic transmutationof electronic and spin structure of Co within some distance away from itsinterface with TMD, when compared to the bulk of Co or its surface in contactwith vacuum. This is due to proximity induced SO splitting of Co bands encodedin the spectral functions and spin textures on its monolayers, which we obtainusing noncollinear density functional theory (ncDFT) combined with equilibriumGreen function (GF) calculations. In fact, SO splitting is present due tostructural inversion asymmetry of the bilayer even if SO coupling within TMDmonolayer is artificially switched off in ncDFT calculations, but switching iton makes the effects associated with proximity SO coupling within Co layerabout five times larger. Injecting spin-unpolarized charge current throughSO-proximitized monolayers of Co generates nonequilibrium spin density overthem, so that its cross product with the magnetization of Co determines SOtorque. The SO torque computed via first-principles quantum transportmethodology, which combines ncDFT with nonequilibrium GF calculations, can beused as the screening parameter to identify optimal combination of materialsand their interfaces for applications in spintronics. In particular, weidentify heterostructure two-monolayer-Co/monolayer-WSe$_2$ as the mostoptimal.

physical review materials

Spin-orbit-proximitized ferromagnetic metal by monolayer transition  metal dichalcogenide: Atlas of spectral functions, spin textures and  spin-orbit torques in Co/MoSe$_2$, Co/WSe$_2$ and Co/TaSe$_2$  heterostructures