LAUSR

In periodic systems, electronic wave functions of the eigenstates exhibit the periodically modulated Bloch phases and are characterized by their wave numbers $\mathbf{k}$. We theoretically address the effects of the Bloch phase in general layered materials with a stacking shift. When the interlayer shift and the Bloch wave vector $\mathbf{k}$ satisfy certain conditions, interlayer transitions of electrons are prohibited by the interference of the Bloch phase. We specify the manifolds in the $\mathbf{k}$ space where the hybridization of the Bloch states between the layers is suppressed in accord with the stacking shift. These manifolds, named stacking-adapted interference manifolds (SAIM), are obviously applicable to general layered materials regardless of a detailed atomic configuration within the unit cell. We demonstrate the robustness and usefulness of the SAIM with first-principles calculations for layered boron nitride, transition-metal dichalcogenide, graphite, and black phosphorus. We also apply the SAIM to general three-dimensional crystals to derive special k-point paths for the respective Bravais lattices, along which the Bloch-phase interference strongly suppresses the band dispersion. Our theory provides a general view on the anisotropic electronic motion intrinsic to the periodic-lattice structure.