Higher-Order Topology, Monopole Nodal Lines, and the Origin of Large Fermi Arcs in Transition Metal Dichalcogenides XTe$_2$ (X=Mo,W)

TL;DR

This paper reveals that certain transition metal dichalcogenides are higher-order topological insulators with large Fermi arcs originating from split surface states, and connects monopole nodal lines to higher-order topological semimetals.

Contribution

It demonstrates that MoTe$_2$ phases are HOTIs with large Fermi arcs, and links monopole nodal lines to higher-order topological semimetals driven by double band inversion.

Findings

Large Fermi arcs are characteristic split surface states of HOTIs.

MoTe$_2$ phases are identified as $ ext{Z}_4$-nontrivial HOTIs.

Nodal-line semimetals with monopole nodal lines are the weak-SOC limit of HOTIs.

Abstract

In recent years, transition metal dichalcogenides (TMDs) have garnered great interest as topological materials -- monolayers of centrosymmetric $\beta$-phase TMDs have been identified as 2D topological insulators (TIs), and bulk crystals of noncentrosymmetric $\gamma$-phase MoTe$_2$ and WTe$_2$ have been identified as type-II Weyl semimetals. However, ARPES and STM probes of these TMDs have revealed huge, "arc-like" surface states that overwhelm, and are sometimes mistaken for, the much smaller topological surface Fermi arcs of bulk type-II Weyl points. In this letter, we use first-principles calculations and (nested) Wilson loops to analyze the bulk and surface electronic structure of both $\beta$- and $\gamma$-MoTe$_2$, finding that $\beta$-MoTe$_2$ ($\gamma$-MoTe$_2$ gapped with symmetry-preserving distortion) is an inversion-symmetry-indicated $\mathbb{Z}_{4}$-nontrivial ($noncentrosymmetric, non$-$symmetry$-$indicated$) higher-order TI (HOTI) driven by double band inversion. Both structural phases of MoTe$_2$ exhibit the same surface features as WTe$_2$, revealing that the large Fermi arcs are in fact not topologically trivial, but are rather the characteristic split and gapped fourfold surface states of a HOTI. We also show that, when the effects of SOC are neglected, $\beta$-MoTe$_2$ is a nodal-line semimetal with $\mathbb{Z}_{2}$-nontrivial monopole nodal lines (MNLSM). This finding confirms that MNLSMs driven by double band inversion are the weak-SOC limit of HOTIs, implying that MNLSMs are higher-order topological $semimetals$ with flat-band-like hinge states, which we find to originate from the corner modes of 2D "fragile" TIs.