Evolution of Berry Phase and Half-Metallicity in Cr$_2$Te$_3$ in Response to Strain, Filling, Thickness, and Surface Termination

Abstract

Cr$_2$Te$_3$ is a ferromagnetic, quasi-two-dimensional layered material with perpendicular magnetic anisotropy, strong spin-orbit coupling, and non-trivial band topology. The non-trivial topology results in an intrinsic anomalous Hall conductivity (AHC) that switches sign under filling and biaxial strain. Thin films can exhibit half metallicity. Using density functional theory combined with maximally localized Wannier functions, we reveal the physical origins of the sensitivity of the sign of the AHC to strain and filling, and we determine the effect of surface termination on the half metallicity. We find that thin films terminated on the Te layers are the most energetically stable, but only the thin films terminated on both sides with the partially occupied Cr layers are half metals. In bulk Cr$_2$Te$_3$, the sensitivity of the sign of the AHC to strain and filling results from the complex Fermi surface comprised of three bands. Filling of local minima and bands near anti-crossings alters the local Berry curvature consistent with the negative to positive switching of the AHC. Similarly, strain depopulates a local minimum, shifts a degenerate point closer to the Fermi energy, and causes two spin-orbit split bands to reverse their order. These findings provide a physical understanding of the evolution of the Berry phase, AHC, and half-metallicity in Cr$_2$Te$_3$.