Higher-Order Topology, Monopole Nodal Lines, and the Origin of Large Fermi Arcs in Transition Metal Dichalcogenides XTe2 (X=Mo,W )

Wang, Zhijun; Wieder, Benjamin J.; Li, Jian; Yan, Binghai; Bernevig, B. Andrei

doi:10.1103/physrevlett.123.186401

Title: Higher-Order Topology, Monopole Nodal Lines, and the Origin of Large Fermi Arcs in Transition Metal Dichalcogenides XTe₂ (X=Mo,W )

Journal Article · Mon Oct 28 00:00:00 EDT 2019 · Physical Review Letters

DOI:https://doi.org/10.1103/physrevlett.123.186401· OSTI ID:1802876

Wang, Zhijun ^[1];

^[2]; Li, Jian ^[3]; Yan, Binghai ^[4]; Bernevig, B. Andrei ^[5]

Chinese Academy of Sciences (CAS), Beijing (China); University of Chinese Academy of Sciences (CAS), Beijing (China); Princeton Univ., NJ (United States)
Princeton Univ., NJ (United States)
Westlake University, Hangzhou (China)
Weizmann Inst. of Science, Rehovot (Israel)
Princeton Univ., NJ (United States); Freie Universität Berlin (Germany); Max Planck Institute of Microstructure Physics, Halle (Germany)

In recent years, transition metal dichalcogenides (TMDs) have garnered great interest as topological materials. In particular, monolayers of centrosymmetric β-phase TMDs have been identified as 2D topological insulators (TIs), and bulk crystals of noncentrosymmetric γ-phase MoTe₂ and WTe₂ have been identified as type-II Weyl semimetals. However, angle-resolved photoemission spectroscopy and STM probes of these semimetals have revealed huge, arclike 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 calculate the bulk and surface electronic structure of both β- and γ-MoTe₂. We find that β-MoTe₂ is, in fact, a $$\mathbb Z_4$$-nontrivial higher-order TI (HOTI) driven by double band inversion and exhibits the same surface features as γ-MoTe₂ and γ-WTe₂. Further, we discover that these surface states are not topologically trivial, as previously characterized by the research that differentiated them from the Weyl Fermi arcs but, rather, are the characteristic split and gapped fourfold Dirac surface states of a HOTI. In β-MoTe₂, this indicates that it would exhibit helical pairs of hinge states if it were bulk insulating, and in γ-MoTe₂ and γ-WTe₂, these surface states represent vestiges of HOTI phases without inversion symmetry that are nearby in parameter space. Using nested Wilson loops and first-principles calculations, we explicitly demonstrate that, when the Weyl points in γ-MoTe₂ are annihilated, which may be accomplished by symmetry-preserving strain or lattice distortion, γ-MoTe₂ becomes a nonsymmetry-indicated, noncentrosymmetric HOTI. We also show that, when the effects of spin-orbit coupling are neglected, β-MoTe₂ 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-spin-orbit coupling 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.

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Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF); US Army Research Office (ARO); Simons Investigator Grant; US Department of the Navy, Office of Naval Research (ONR); Packard Foundation; Schmidt Fund for Innovative Research; John Simon Guggenheim Memorial Foundation; National Thousand-Young-Talents Program; Chinese Academy of Sciences (CAS); National Natural Science Foundation of China (NSFC); Willner Family Leadership Institute; Benoziyo Endowment Fund for the Advancement of Science; Ruth and Herman Albert Scholars Program for New Scientists; European Research Council (ERC); European Union Horizon 2020 Research and Innovation Programme

Grant/Contract Number:: SC0016239; DMR 1643312; DMR-1420541; ARO MURI W911NF-12-1-0461; 404513; N00014-14-1-0330; 11504117; 11774317; 815869

OSTI ID:: 1802876

Journal Information:: Physical Review Letters, Vol. 123, Issue 18; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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