The surface electronic structure and scanning tunneling microscopy of WTe₂

We have investigated the surface electronic structure of the van der Waals surfaces of tungsten ditelluride (WTe₂) with first principles calculations of the spatial distribution of the surface valence charge densities and compared the results to images obtained with scanning tunneling microscopy (STM). The energy‐dependent calculations show that the valence charge density distributions above the Te surface could be derived from the surface Te layer, as we previously calculated, but the charge density distribution has a distortion that makes it appear to have a symmetry close to the paired, zig‐zag and buckled rows of the W layer. These results dramatically illustrate that the surface valence charge density distribution does not necessarily follow the surface atomic positions even on an ideal, unreconstructed surface. An alternative interpretation of the STM images of this surface will be proposed in light of these new findings in the surface electronic structure.