All hourglass bosonic excitations in the 1651 magnetic space groups and 528 magnetic layer groups

TL;DR

This paper systematically classifies all possible hourglass bosonic excitations in the 1651 magnetic space groups and 528 magnetic layer groups, providing a comprehensive resource for materials design and understanding topological bosonic states.

Contribution

It provides the first complete listing of symmetry positions and representations related to hourglass bosonic excitations across all magnetic space and layer groups.

Findings

255 MSGs and 42 MLGs host hourglass bosonic band crossings

First-principles calculations identify hourglass phonons in hundreds of materials

Proposes 2D material AlI as a host for hourglass phonons

Abstract

The band connectivity as imposed by the compatibility relations between the irreducible representations of little groups can give rise to the exotic hourglass-like shape composed of four branches of bands and five band crossings (BCs). Such an hourglass band connectivity could enforce the emergence of nontrivial excitations like Weyl fermion, Dirac fermion or even beyond them. On the other hand, the bosons, like phonons, magnons, and photons, were also shown to possess nontrivial topology and a comprehensive symmetry classification of the hourglass bosonic excitations would be of great significance to both materials design and device applications. Here we firstly list all concrete positions and representations of little groups in the Brillouin zone (BZ) related with the hourglass bosonic excitations in all the 1651 magnetic space groups and 528 magnetic layer groups, applicable to three dimensional (3D) and two dimensional (2D) systems, respectively. 255 (42) MSGs (MLGs) are found to essentially host such hourglass BCs: Here ``essentially'' means that the bosonic hourglass BC exists definitely as long as the studied system is crystallized in the corresponding MSG/MLG. We also perform first-principles calculations on hundreds of 3D nonmagnetic materials essentially hosting hourglass phonons and propose that the 2D material AlI can host hourglass phonons. We choose AuX (X=Br and I) as illustrative examples to demonstrate that two essential hourglass band structures can coexist in the phonon spectra for both materials while for AuBr, an accidental band crossing sticking two hourglasses is found interestingly. Our results of symmetry conditions for hourglass bosonic excitations can provide a useful guide of designing artificial structures with hourglass bosonic excitations.