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

Abstract

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:
; ; ; ; ; ; ; ; ; ; ; ;
Publication Date:
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)
OSTI Identifier:
1415062
Alternate Identifier(s):
OSTI ID: 1422571
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Published Article
Journal Name:
Physical Review X
Additional Journal Information:
Journal Name: Physical Review X Journal Volume: 7 Journal Issue: 4; Journal ID: ISSN 2160-3308
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

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., 2017. 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. Thu . "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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevX.7.041073

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Cited by: 7 works
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Works referenced in this record:

Quantitative electron spectroscopy of surfaces: A standard data base for electron inelastic mean free paths in solids
journal, February 1979


Reactive Chemical Doping of the Bi 2 Se 3 Topological Insulator
journal, October 2011


Passivation and depassivation of silicon dangling bonds at the Si/SiO 2 interface by atomic hydrogen
journal, September 1993

  • Cartier, E.; Stathis, J. H.; Buchanan, D. A.
  • Applied Physics Letters, Vol. 63, Issue 11
  • DOI: 10.1063/1.110758

Giant Spin Splitting through Surface Alloying
journal, May 2007


Dirac-node arc in the topological line-node semimetal HfSiS
journal, September 2016


Evidence of Both Surface and Bulk Dirac Bands and Anisotropic Nonsaturating Magnetoresistance in ZrSiS
journal, August 2016

  • Wang, Xuefeng; Pan, Xingchen; Gao, Ming
  • Advanced Electronic Materials, Vol. 2, Issue 10
  • DOI: 10.1002/aelm.201600228

Helical Majorana surface states of strongly disordered topological superconductors with time-reversal symmetry
journal, January 2015


Transport evidence of 3D topological nodal-line semimetal phase in ZrSiS
journal, July 2017


Non-symmorphic band degeneracy at the Fermi level in ZrSiTe
journal, December 2016

  • Topp, Andreas; Lippmann, Judith M.; Varykhalov, Andrei
  • New Journal of Physics, Vol. 18, Issue 12
  • DOI: 10.1088/1367-2630/aa4f65

Hourglass fermions
journal, April 2016

  • Wang, Zhijun; Alexandradinata, A.; Cava, R. J.
  • Nature, Vol. 532, Issue 7598
  • DOI: 10.1038/nature17410

Crystal growth of Dirac semimetal ZrSiS with high magnetoresistance and mobility
journal, January 2017

  • Sankar, Raman; Peramaiyan, G.; Muthuselvam, I. Panneer
  • Scientific Reports, Vol. 7, Issue 1
  • DOI: 10.1038/srep40603

Quantum Spin Hall Effect in Graphene
journal, November 2005


Discovery of a Three-Dimensional Topological Dirac Semimetal, Na3Bi
journal, January 2014


Butterfly magnetoresistance, quasi-2D Dirac Fermi surface and topological phase transition in ZrSiS
journal, December 2016

  • Ali, Mazhar N.; Schoop, Leslie M.; Garg, Chirag
  • Science Advances, Vol. 2, Issue 12
  • DOI: 10.1126/sciadv.1601742

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Classification of reflection-symmetry-protected topological semimetals and nodal superconductors
journal, November 2014


Two-dimensional oxide topological insulator with iron-pnictide superconductor LiFeAs structure
journal, November 2015


Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface
journal, May 2009

  • Zhang, Haijun; Liu, Chao-Xing; Qi, Xiao-Liang
  • Nature Physics, Vol. 5, Issue 6, p. 438-442
  • DOI: 10.1038/nphys1270

Origin of surface states on Si(111)(7×7)
journal, July 1986


Topological Insulator Materials
journal, October 2013

  • Ando, Yoichi
  • Journal of the Physical Society of Japan, Vol. 82, Issue 10, Article No. 102001
  • DOI: 10.7566/JPSJ.82.102001

Extremely large magnetoresistance and ultrahigh mobility in the topological Weyl semimetal candidate NbP
journal, June 2015

  • Shekhar, Chandra; Nayak, Ajaya K.; Sun, Yan
  • Nature Physics, Vol. 11, Issue 8
  • DOI: 10.1038/nphys3372

Topological Insulators in Three Dimensions
journal, March 2007


Classification of topological insulators and superconductors in three spatial dimensions
journal, November 2008


Ca 3 P 2 and other topological semimetals with line nodes and drumhead surface states
journal, May 2016


Connectivity of energy bands in crystals
journal, March 1999


Dirac Semimetals in Two Dimensions
journal, September 2015


The unoccupied electronic structure of Na/Cu(110)
journal, October 1993


Electronic Structure of the Dark Surface of the Weak Topological Insulator Bi14Rh3I9
journal, March 2016

  • Pauly, Christian; Rasche, Bertold; Koepernik, Klaus
  • ACS Nano, Vol. 10, Issue 4, p. 3995-4003
  • DOI: 10.1021/acsnano.6b00841

Extremely large and significantly anisotropic magnetoresistance in ZrSiS single crystals
journal, June 2016

  • Lv, Yang-Yang; Zhang, Bin-Bin; Li, Xiao
  • Applied Physics Letters, Vol. 108, Issue 24
  • DOI: 10.1063/1.4953772

Unexpected surface sensitivity at high energies in angle-resolved photoemission
journal, December 2002


Removal of dangling bonds and surface states on silicon (001) with a monolayer of selenium
journal, March 2003

  • Tao, Meng; Udeshi, Darshak; Basit, Nasir
  • Applied Physics Letters, Vol. 82, Issue 10
  • DOI: 10.1063/1.1559418

Multi-Weyl Topological Semimetals Stabilized by Point Group Symmetry
journal, June 2012


Surface states, local bonding, and surface reconstruction: Na on Cu(110)
journal, February 1994


Topological states on the gold surface
journal, December 2015

  • Yan, Binghai; Stadtmüller, Benjamin; Haag, Norman
  • Nature Communications, Vol. 6, Article No. 10167
  • DOI: 10.1038/ncomms10167

Energy shifts of a Cu(111) surface band upon adsorption of cesium and oxygen
journal, January 1979


Dirac cone protected by non-symmorphic symmetry and three-dimensional Dirac line node in ZrSiS
journal, May 2016

  • Schoop, Leslie M.; Ali, Mazhar N.; Straßer, Carola
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms11696

Topological surface states and Fermi arcs of the noncentrosymmetric Weyl semimetals TaAs, TaP, NbAs, and NbP
journal, September 2015


Two-dimensional spin-orbit Dirac point in monolayer HfGeTe
journal, October 2017


Observation of topological nodal fermion semimetal phase in ZrSiS
journal, May 2016


Nonsymmorphic symmetry-required band crossings in topological semimetals
journal, November 2016


A stable three-dimensional topological Dirac semimetal Cd3As2
journal, May 2014

  • Liu, Z. K.; Jiang, J.; Zhou, B.
  • Nature Materials, Vol. 13, Issue 7
  • DOI: 10.1038/nmat3990

Emergence of topological bands on the surface of ZrSnTe crystal
journal, June 2016


Quantum-Well States as Fabry-Pérot Modes in a Thin-Film Electron Interferometer
journal, March 1999


Anomalous Surface-State Penetration near a Band Edge
journal, December 1986


Topological materials
journal, August 2012


Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridates
journal, May 2011