Surface Floating 2D Bands in Layered Nonsymmorphic Semimetals: ZrSiS and Related Compounds

Topp, Andreas; Queiroz, Raquel; Grüneis, Andreas; Müchler, Lukas; Rost, Andreas W.; Varykhalov, Andrei; Marchenko, Dmitry; Krivenkov, Maxim; Rodolakis, Fanny; McChesney, Jessica L.; Lotsch, Bettina V.; Schoop, Leslie M.; Ast, Christian R.

doi:10.1103/PhysRevX.7.041073

Title: Surface Floating 2D Bands in Layered Nonsymmorphic Semimetals: ZrSiS and Related Compounds

Journal Article · 28 December 2017 · Physical Review. X

DOI: https://doi.org/10.1103/PhysRevX.7.041073 · OSTI ID:1415062

Topp, Andreas ^[1]; Queiroz, Raquel ^[2]; Grüneis, Andreas ^[3]; Müchler, Lukas ^[4]; Rost, Andreas W. ^[5]; Varykhalov, Andrei ^[6]; Marchenko, Dmitry ^[6]; Krivenkov, Maxim ^[6]; Rodolakis, Fanny ^[7]; McChesney, Jessica L. ^[7]; Lotsch, Bettina V. ^[1]; Schoop, Leslie M. ^[1]; Ast, Christian R. ^[1]

Max-Planck-Inst. für Festkörperforschung, Stuttgart (Germany)
Weizmann Inst. of Science, Rehovot (Israel). Dept. of Condensed Matter Physics; Max-Planck-Inst. für Festkörperforschung, Stuttgart (Germany)
Max-Planck-Inst. für Festkörperforschung, Stuttgart (Germany); Vienna Univ. of Technology (Austria). Inst. for Theoretical Physics
Princeton Univ., NJ (United States). Dept. of Chemistry
Max-Planck-Inst. für Festkörperforschung, Stuttgart (Germany); Univ. of St. Andrews, St. Andrews (United States). SUPA, School of Physics and Astronomy
Helmholtz-Zentrum Berlin für Materialien und Energie (HZB), Berlin (Germany)
Argonne National Lab. (ANL), Argonne, IL (United States)

Here in this work, we present a model of the surface states of nonsymmorphic semimetals. These are derived from surface mass terms that lift the high degeneracy imposed in the band structure by the nonsymmorphic bulk symmetries. Reflecting the reduced symmetry at the surface, the bulk bands are strongly modified. This leads to the creation of two-dimensional floating bands, which are distinct from Shockley states, quantum well states or topologically protected surface states. We focus on the layered semimetal ZrSiS to clarify the origin of its surface states. We demonstrate an excellent agreement between DFT calculations and ARPES measurements and present an effective four-band model in which similar surface bands appear. Finally, we emphasize the role of the surface chemical potential by comparing the surface density of states in samples with and without potassium coating. Our findings can be extended to related compounds and generalized to other crystals with nonsymmorphic symmetries.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); German Research Foundation (DFG); USDOE Office of Science (SC); USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1415062

Alternate ID(s):: OSTI ID: 1422571

Journal Information:: Physical Review. X, Vol. 7, Issue 4; ISSN 2160-3308

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Evidence for bulk nodal loops and universality of Dirac-node arc surface states in ZrGe X c ( X c = S , Se, Te) Nakamura, Takechika; Souma, Seigo; Wang, Zhiwei Physical Review B, Vol. 99, Issue 24 https://doi.org/10.1103/physrevb.99.245105	journal	June 2019
Magneto-optical probe of the fully gapped Dirac band in ZrSiS Uykur, E.; Maulana, L. Z.; Schoop, L. M. Physical Review Research, Vol. 1, Issue 3 https://doi.org/10.1103/physrevresearch.1.032015	journal	November 2019
Modular Arithmetic with Nodal Lines: Drumhead Surface States in ZrSiTe Muechler, Lukas; Topp, Andreas; Queiroz, Raquel Physical Review X, Vol. 10, Issue 1 https://doi.org/10.1103/physrevx.10.011026	journal	February 2020
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