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Title: Realization of a Type-II Nodal-Line Semimetal in Mg 3 Bi 2

Nodal-line semimetals (NLSs) represent a new type of topological semimetallic phase beyond Weyl and Dirac semimetals in the sense that they host closed loops or open curves of band degeneracies in the Brillouin zone. Parallel to the classification of type-I and type-II Weyl semimetals, there are two types of NLSs. The type-I NLS phase has been proposed and realized in many compounds, whereas the exotic type-II NLS phase that strongly violates Lorentz symmetry has remained elusive. First-principles calculations show that Mg 3Bi 2 is a material candidate for the type-II NLS. The band crossing is close to the Fermi level and exhibits the type-II nature of the nodal line in this material. Spin–orbit coupling generates only a small energy gap (≈35 meV) at the nodal points and does not negate the band dispersion of Mg 3Bi 2 that yields the type-II nodal line. Based on this prediction, Mg 3Bi 2 single crystals are synthesized and the presence of the type-II nodal lines in the material is confirmed. The angle-resolved photoemission spectroscopy measurements agree well with the first-principles results below the Fermi level and thus strongly suggest Mg 3Bi 2 as an ideal material platform for studying the as-yet unstudied propertiesmore » of type-II nodal-line semimetals.« less
Authors:
ORCiD logo [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [6] ;  [3] ;  [7] ;  [8] ;  [9] ;  [10] ;  [2]
  1. National Cheng Kung Univ., Tainan City (Taiwan). Dept. of Physics
  2. Princeton Univ., NJ (United States). Dept. of Physics
  3. Princeton Univ., NJ (United States). Dept. of Chemistry
  4. Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
  5. National Tsing Hua Univ., Hsinchu (Taiwan). Dept. of Physics
  6. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
  7. Univ. of Connecticut, Storrs, CT (United States). Dept. of Physics
  8. National Tsing Hua Univ., Hsinchu (Taiwan). Dept. of Physics; Academia Sinica, Taipei (Taiwan). Inst. of Physics
  9. Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.
  10. Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Chemistry
Publication Date:
Report Number(s):
BNL-209819-2018-JAAM
Journal ID: ISSN 2198-3844
Grant/Contract Number:
SC0012704
Type:
Accepted Manuscript
Journal Name:
Advanced Science
Additional Journal Information:
Journal Name: Advanced Science; Journal ID: ISSN 2198-3844
Publisher:
Wiley
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DFT calculations; ARPES; topological materials; topological semimetal; Mg3Bi2
OSTI Identifier:
1488843

Chang, Tay-Rong, Pletikosic, Ivo, Kong, Tai, Bian, Guang, Huang, Angus, Denlinger, Jonathan, Kushwaha, Satya K., Sinkovic, Boris, Jeng, Horny-Tay, Valla, Tonica, Xie, Weiwei, and Cava, Robert J.. Realization of a Type-II Nodal-Line Semimetal in Mg 3 Bi 2. United States: N. p., Web. doi:10.1002/advs.201800897.
Chang, Tay-Rong, Pletikosic, Ivo, Kong, Tai, Bian, Guang, Huang, Angus, Denlinger, Jonathan, Kushwaha, Satya K., Sinkovic, Boris, Jeng, Horny-Tay, Valla, Tonica, Xie, Weiwei, & Cava, Robert J.. Realization of a Type-II Nodal-Line Semimetal in Mg 3 Bi 2. United States. doi:10.1002/advs.201800897.
Chang, Tay-Rong, Pletikosic, Ivo, Kong, Tai, Bian, Guang, Huang, Angus, Denlinger, Jonathan, Kushwaha, Satya K., Sinkovic, Boris, Jeng, Horny-Tay, Valla, Tonica, Xie, Weiwei, and Cava, Robert J.. 2018. "Realization of a Type-II Nodal-Line Semimetal in Mg 3 Bi 2". United States. doi:10.1002/advs.201800897. https://www.osti.gov/servlets/purl/1488843.
@article{osti_1488843,
title = {Realization of a Type-II Nodal-Line Semimetal in Mg 3 Bi 2},
author = {Chang, Tay-Rong and Pletikosic, Ivo and Kong, Tai and Bian, Guang and Huang, Angus and Denlinger, Jonathan and Kushwaha, Satya K. and Sinkovic, Boris and Jeng, Horny-Tay and Valla, Tonica and Xie, Weiwei and Cava, Robert J.},
abstractNote = {Nodal-line semimetals (NLSs) represent a new type of topological semimetallic phase beyond Weyl and Dirac semimetals in the sense that they host closed loops or open curves of band degeneracies in the Brillouin zone. Parallel to the classification of type-I and type-II Weyl semimetals, there are two types of NLSs. The type-I NLS phase has been proposed and realized in many compounds, whereas the exotic type-II NLS phase that strongly violates Lorentz symmetry has remained elusive. First-principles calculations show that Mg3Bi2 is a material candidate for the type-II NLS. The band crossing is close to the Fermi level and exhibits the type-II nature of the nodal line in this material. Spin–orbit coupling generates only a small energy gap (≈35 meV) at the nodal points and does not negate the band dispersion of Mg3Bi2 that yields the type-II nodal line. Based on this prediction, Mg3Bi2 single crystals are synthesized and the presence of the type-II nodal lines in the material is confirmed. The angle-resolved photoemission spectroscopy measurements agree well with the first-principles results below the Fermi level and thus strongly suggest Mg3Bi2 as an ideal material platform for studying the as-yet unstudied properties of type-II nodal-line semimetals.},
doi = {10.1002/advs.201800897},
journal = {Advanced Science},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {11}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Colloquium: Topological insulators
journal, November 2010

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