Wannier center sheets in topological insulators

Abstract

We argue that various kinds of topological insulators (TIs) can be insightfully characterized by an inspection of the charge centers of the hybrid Wannier functions, defined as the orbitals obtained by carrying out a Wannier transform on the Bloch functions in one dimension while leaving them Bloch-like in the other two. From this procedure, one can obtain the Wannier charge centers (WCCs) and plot them in the two-dimensional projected Brillouin zone. We show that these WCC sheets contain the same kind of topological information as is carried in the surface energy bands, with the crucial advantage that the topological properties of the bulk can be deduced from bulk calculations alone. The distinct topological behaviors of these WCC sheets in trivial, Chern, weak, strong, and crystalline TIs are first illustrated by calculating them for simple tight-binding models. We then present the results of first-principles calculations of the WCC sheets in the trivial insulator ${\mathrm{Sb}}_{2}$Se${}_{3}$, the weak TI KHgSb, and the strong TI ${\mathrm{Bi}}_{2}$Se${}_{3}$, confirming the ability of this approach to distinguish between different topological behaviors in an advantageous way.