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

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.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [6] ;  [6] ;  [6] ;  [7] ;  [7] ;  [1] ;  [1] ;  [1]
  1. Max-Planck-Inst. für Festkörperforschung, Stuttgart (Germany)
  2. Weizmann Inst. of Science, Rehovot (Israel). Dept. of Condensed Matter Physics; Max-Planck-Inst. für Festkörperforschung, Stuttgart (Germany)
  3. Max-Planck-Inst. für Festkörperforschung, Stuttgart (Germany); Vienna Univ. of Technology (Austria). Inst. for Theoretical Physics
  4. Princeton Univ., NJ (United States). Dept. of Chemistry
  5. Max-Planck-Inst. für Festkörperforschung, Stuttgart (Germany); Univ. of St. Andrews, St. Andrews (United States). SUPA, School of Physics and Astronomy
  6. Helmholtz-Zentrum Berlin für Materialien und Energie (HZB), Berlin (Germany)
  7. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Grant/Contract Number:
AC02-06CH11357
Type:
Published Article
Journal Name:
Physical Review. X
Additional Journal Information:
Journal Volume: 7; Journal Issue: 4; Journal ID: ISSN 2160-3308
Publisher:
American Physical Society
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
National Science Foundation (NSF); German Research Foundation (DFG); USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1415062
Alternate Identifier(s):
OSTI ID: 1422571

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., and Ast, Christian R.. Surface Floating 2D Bands in Layered Nonsymmorphic Semimetals: ZrSiS and Related Compounds. United States: N. p., Web. doi:10.1103/PhysRevX.7.041073.
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.. Surface Floating 2D Bands in Layered Nonsymmorphic Semimetals: ZrSiS and Related Compounds. United States. doi:10.1103/PhysRevX.7.041073.
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., and Ast, Christian R.. 2017. "Surface Floating 2D Bands in Layered Nonsymmorphic Semimetals: ZrSiS and Related Compounds". United States. doi:10.1103/PhysRevX.7.041073.
@article{osti_1415062,
title = {Surface Floating 2D Bands in Layered Nonsymmorphic Semimetals: ZrSiS and Related Compounds},
author = {Topp, Andreas and Queiroz, Raquel and Grüneis, Andreas and Müchler, Lukas and Rost, Andreas W. and Varykhalov, Andrei and Marchenko, Dmitry and Krivenkov, Maxim and Rodolakis, Fanny and McChesney, Jessica L. and Lotsch, Bettina V. and Schoop, Leslie M. and Ast, Christian R.},
abstractNote = {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.},
doi = {10.1103/PhysRevX.7.041073},
journal = {Physical Review. X},
number = 4,
volume = 7,
place = {United States},
year = {2017},
month = {12}
}