Higher-Order Topology, Monopole Nodal Lines, and the Origin of Large Fermi Arcs in Transition Metal Dichalcogenides XTe2 (X=Mo,W )
Abstract
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.
- Authors:
-
[2];
- 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)
- Publication Date:
- Research Org.:
- Princeton Univ., NJ (United States)
- Sponsoring Org.:
- 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
- OSTI Identifier:
- 1802876
- Grant/Contract Number:
- SC0016239; DMR 1643312; DMR-1420541; ARO MURI W911NF-12-1-0461; 404513; N00014-14-1-0330; 11504117; 11774317; 815869
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 123; Journal Issue: 18; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Physics
Citation Formats
Wang, Zhijun, Wieder, Benjamin J., Li, Jian, Yan, Binghai, and Bernevig, B. Andrei. Higher-Order Topology, Monopole Nodal Lines, and the Origin of Large Fermi Arcs in Transition Metal Dichalcogenides XTe2 (X=Mo,W ). United States: N. p., 2019.
Web. doi:10.1103/physrevlett.123.186401.
Wang, Zhijun, Wieder, Benjamin J., Li, Jian, Yan, Binghai, & Bernevig, B. Andrei. Higher-Order Topology, Monopole Nodal Lines, and the Origin of Large Fermi Arcs in Transition Metal Dichalcogenides XTe2 (X=Mo,W ). United States. https://doi.org/10.1103/physrevlett.123.186401
Wang, Zhijun, Wieder, Benjamin J., Li, Jian, Yan, Binghai, and Bernevig, B. Andrei. Mon .
"Higher-Order Topology, Monopole Nodal Lines, and the Origin of Large Fermi Arcs in Transition Metal Dichalcogenides XTe2 (X=Mo,W )". United States. https://doi.org/10.1103/physrevlett.123.186401. https://www.osti.gov/servlets/purl/1802876.
@article{osti_1802876,
title = {Higher-Order Topology, Monopole Nodal Lines, and the Origin of Large Fermi Arcs in Transition Metal Dichalcogenides XTe2 (X=Mo,W )},
author = {Wang, Zhijun and Wieder, Benjamin J. and Li, Jian and Yan, Binghai and Bernevig, B. Andrei},
abstractNote = {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.},
doi = {10.1103/physrevlett.123.186401},
journal = {Physical Review Letters},
number = 18,
volume = 123,
place = {United States},
year = {Mon Oct 28 00:00:00 EDT 2019},
month = {Mon Oct 28 00:00:00 EDT 2019}
}
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