Surface-induced ferromagnetism and anomalous Hall transport at Zr2S(001)

Abstract

Two-dimensional layered electrides possessing anionic excess electrons in the interstitial spaces between cationic layers have attracted much attention due to their promising opportunities in both fundamental research and technological applications. Using first-principles calculations, we predict that the layered bulk electride Zr2S is nonmagnetic with massive Dirac nodal-line states arising from Zr-4d cationic and interlayer anionic electrons. However, the Zr2S(001) surface increases the density of states at the Fermi level due to the surface potential, thereby inducing a ferromagnetic order at the outermost Zr layer via the Stoner instability. Consequently, the time-reversal symmetry breaking at the surface not only generates spin-polarized topological surface states with intricate helical spin textures but also hosts an intrinsic anomalous Hall effect originating from the Berry curvature generated by spin-orbit coupling. Our findings offer a playground to investigate the emergence of ferromagnetism and anomalous Hall transport at the surface of nonmagnetic topological electrides.