Two-dimensional orbital-obstructed insulators with higher-order band topology

TL;DR

This paper introduces a new type of orbital-mediated atomic obstruction in monolayer materials with specific symmetry, revealing higher-order topological phenomena through theoretical models and first-principles calculations.

Contribution

It identifies and characterizes orbital-mediated atomic obstruction in monolayers, expanding understanding of topological phases with higher-order phenomena.

Findings

Discovery of orbital-mediated atomic obstruction in monolayer materials.

Confirmation of a filling anomaly linked to the bulk configuration.

Identification of candidate materials hosting this phase.

Abstract

Obstructed atomic phases, with their realizations in systems of diverse dimensionality, have recently arisen as one of the topological states with greatest potential to show higher-order phenomena. In this work we report a special type of obstruction, known as orbital-mediated atomic obstruction, in monolayers of materials with spatial symmetry described by the space group $P$-$3m1$. By means of a minimal tight-binding model and first-principles calculations, we show that this obstructed phase is related to the mismatch of the charge centers coming from the atomic limit with respect to the centers that are obtained from a reciprocal space description. Although we find atomic limits that correspond with occupied atomic sites, orbital-mediated atomic obstruction requires the presence of orbitals that have no support in real space. In order to demonstrate the nontrivial character of the obstruction, we confirm the presence of a filling anomaly for finite geometries that is directly associated with the bulk configuration, and discuss the role of the boundary states and their underlying mechanism. Several material examples are presented to illustrate the ubiquity of these nontrivial responses and, in turn, to discuss the differences related to the particular ground state configuration. In addition, we perform a survey of materials and elaborate a list of candidate systems which will host this obstructed phase in monolayer form.