Mirror Chern numbers in the hybrid Wannier representation

TL;DR

This paper extends the hybrid Wannier function approach to characterize mirror Chern numbers in topological insulators, linking them to the axion $ ext{Z}_2$ index and demonstrating the method with ab initio and tight-binding calculations.

Contribution

It introduces a systematic way to determine mirror Chern numbers from Wannier band structures, connecting mirror symmetry topology with the axion $ ext{Z}_2$ index.

Findings

Mirror Chern number can be extracted from Wannier band touchings and flat bands.

The relation between mirror Chern number and axion $ ext{Z}_2$ index is explicitly established.

Method validated with ab initio calculations on SnTe and a toy model.

Abstract

The topology of electronic states in band insulators with mirror symmetry can be classified in two different ways. One is in terms of the mirror Chern number, an integer that counts the number of protected Dirac cones in the Brillouin zone of high-symmetry surfaces. The other is via a $\mathbb{Z}_2$ index that distinguishes between systems that have a nonzero quantized orbital magnetoelectric coupling ("axion-odd"), and those that do not ("axion-even"); this classification can also be induced by other symmetries in the magnetic point group, including time reversal and inversion. A systematic characterization of the axion $\mathbb{Z}_2$ topology has previously been obtained by representing the valence states in terms of hybrid Wannier functions localized along one chosen crystallographic direction, and inspecting the associated Wannier band structure. Here we focus on mirror symmetry, and extend that characterization to the mirror Chern number. We choose the direction orthogonal to the mirror plane as the Wannierization direction, and show that the mirror Chern number can be determined from the winding numbers of the touching points between Wannier bands on mirror-invariant planes, and from the Chern numbers of flat bands pinned to those planes. In this representation, the relation between the mirror Chern number and the axion $\mathbb{Z}_2$ index is readily established. The formalism is illustrated by means of $\textit{ab initio}$ calculations for SnTe in the monolayer and bulk forms, complemented by tight-binding calculations for a toy model.