Magnetic hourglass fermions: from exhaustive symmetry conditions to high-throughput materials predictions

TL;DR

This paper systematically identifies symmetry conditions for hourglass band crossings in magnetic materials, predicts hundreds of candidates, and verifies hourglass fermions through first-principles calculations, highlighting their topological surface states.

Contribution

It provides a comprehensive symmetry-based framework for predicting hourglass fermions in magnetic materials and applies it to discover and verify new topological states.

Findings

331 MSGs and 53 MLGs can host hourglass BCs

Hundreds of magnetic materials predicted to have hourglass fermions

Experimental example in CsMn₂F₆ with topologically protected surface states

Abstract

Many topological band crossings (BCs) have been predicted efficiently utilizing the symmetry properties of wave-functions at high-symmetry points. Among various BCs, the so-called hourglass BCs (with the low-energy excitations dubbed as hourglass fermions) are fascinating since they can be guaranteed to exist under specific symmetry conditions even without realistic calculations. Such novel property renders the theoretical prediction on magnetic topological metals with hourglass BC (being Weyl point, Dirac point, lying in nodal loop, and so on) independent on the calculation methods and only determined by the symmetry of crystal and magnetic structure, namely, the magnetic space group (MSG). To date, there have no magnetic material verified with hourglass fermions. Here we first list all symmetry conditions that allow hourglass BCs in the 1651 MSGs and 528 magnetic layer groups (MLGs) with spin-orbital coupling (SOC): Only 331 MSGs and 53 MLGs can host hourglass BCs. Among these results, the essential hourglass BCs are highlighted, whose MSGs are then applied to predict hundreds of magnetic materials from the MAGNDATA magnetic materials database and first-principles calculations in the frame of LDA+SOC+U verify the hourglass BCs for different values of $U$. We take CsMn$_2$F$_6$, synthesized recently with a distorted pyrochlore structure to illustrate the hourglass band structure in detail which is very clear around the Fermi level and the topologically protected surface drumhead states of (100) surface are found to spread over more than one half surface Brillouin zone and only appear in a narrow energy window ($\sim 30$ meV), which could induce intriguing stability by prominent electronic correlation.