Rashba-induced spin texture and spin-layer-locking effects in the antiferromagnetic CrI3 bilayer

The antiferromagnetic (AFM) CrI$_3$ bilayer is a particularly interesting representative of van der Waals 2D semiconductors, which are currently being studied for their magnetism and for their potential in spintronics. Using ab initio density-functional theory calculations, we investigate the spin texture in momentum space of the states of the (doubly degenerate) highest valence band of the AFM CrI$_3$ bilayer with Cr-spin moments perpendicular to the layers. We find the existence, in the main central part of the Brillouin zone, of a Rashba in-plane spin texture of opposite signs on the two layers, resulting from the intrinsic local electric fields acting on each layer. To study the layer segregation of the wavefunctions, we apply a small electric field that splits the degenerate states according to their layer occupancy. We find that the wavefunctions of the highest valence band are layer-segregated, belonging to only one of the two layers with opposite in-plane spin textures, and the segregation occurs over nearly the whole Brillouin zone. The corresponding layer locking of the in-plane-canted spin is related to the separation in energy of the highest AFM band from the rest of the valence bands. We explain how the band interactions destroy the layer locking at the $K$, $K'$, and $\Gamma$ points. Furthermore, we compare the layer locking of the in-plane-canted spin in our AFM bilayer system with the hidden spin polarization in centrosymmetric nonmagnetic materials, pointing out the differences in segregation mechanisms and their consequences for the layer locking. We note that a similar Rashba effect with layer locking of in-plane-canted spin could occur in other van der Waals AFM bilayers with strong spin-orbit coupling and an isolated energy band.Comment: 20 pages, 4 figures in main text, 1 figure in Appendix, and 6 figures in Supporting Informatio