Extended Data Figure 8: Kohn-Sham wave functions.
From: Quantum anomalous Hall effect from intertwined moiré bands
a, Interlayer distance (top) and stacking alignment (bottom) of relaxed AB-stacked MoTe2/WSe2 heterobilayers. MM, MX, and XX (M = Mo or W, X = Se or Te) are the high-symmetry stacking sites. b-d, Real-space wave function at the Γm-point of the MBZ for the flat band (b), the first (c) and second (d) dispersive valence moiré bands. The envelope wave function for the flat band is located at the MX site. The atomic-scale orbitals consist of both the d-orbitals of the M atom and the p-orbitals of the X atom, forming a honeycomb network. The wave functions for the first and second dispersive moiré bands are located at the MM and XX sites, respectively. The atomic-scale orbitals are dominated by the d-orbitals of the M atom, forming a triangular network. The results show that the dispersive bands are originated from the K or K’ valleys of the TMD monolayers.
