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Title: Topological crystalline insulator state with type-II Dirac fermions in transition metal dipnictides

Abstract

The interplay between topology and crystalline symmetries in materials can lead to a variety of topological crystalline insulator (TCI) states. Despite significant effort towards their experimental realization, so far only Pb1–xSnxTe has been confirmed as a mirror-symmetry-protected TCI. In this work, based on first-principles calculations combined with a symmetry analysis, we identify a rotational-symmetry-protected TCI state in the transition metal dipnictide RX2 family, where R = Ta or Nb and X = P, As, or Sb. Taking TaAs2 as an exemplar system, we show that its low-energy band structure consists of two types of bulk nodal lines in the absence of spin-orbit coupling (SOC) effects. Turning on the SOC opens a continuous band gap in the energy spectrum and drives the system into a C2T -symmetry-protected TCI state. On the (010) surface, we show the presence of rotationalsymmetry- protected nontrivial Dirac cone states within a local bulk energy gap of ~300 meV. Interestingly, the Dirac cones have tilted energy dispersion, realizing a type-II Dirac fermion state in a topological crystalline insulator. Our results thus indicate that the TaAs2 materials family provides an ideal setting for exploring the unique physics associated with type-II Dirac fermions in rotational-symmetry-protected TCIs.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3];  [1];  [4];  [5];  [5];  [4];  [3]; ORCiD logo [6];  [1]
+ Show Author Affiliations
  1. Northeastern Univ., Boston, MA (United States)
  2. Northeastern Univ., Boston, MA (United States); Shenzhen Univ. (China)
  3. Indian Inst. of Technology (IIT), Kanpur (India)
  4. Univ. of Central Florida, Orlando, FL (United States)
  5. Shenzhen Univ. (China)
  6. Academia Sinica, Taipei (Taiwan)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States); Northeastern Univ., Boston, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); Shenzhen Peacock Plan; Guangdong Province; Council of Scientific & Industrial Research (CSIR); US Air Force Office of Scientific Research (AFOSR); National Science Foundation (NSF)
OSTI Identifier:
1577816
Grant/Contract Number:  
AC02-05CH11231; FG02-07ER46352; KQTD2016053112042971; 2016B050501005; FA9550-17-1-0415; DMR-1847962
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B
Additional Journal Information:
Journal Volume: 100; Journal Issue: 20; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Materials Science; Physics

Citation Formats

Wang, Baokai, Singh, Bahadur, Ghosh, Barun, Chiu, Wei-Chi, Hosen, M. Mofazzel, Zhang, Qitao, Ying, Li, Neupane, Madhab, Agarwal, Amit, Lin, Hsin, and Bansil, Arun. Topological crystalline insulator state with type-II Dirac fermions in transition metal dipnictides. United States: N. p., 2019. Web. doi:10.1103/physrevb.100.205118.
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Wang, Baokai, Singh, Bahadur, Ghosh, Barun, Chiu, Wei-Chi, Hosen, M. Mofazzel, Zhang, Qitao, Ying, Li, Neupane, Madhab, Agarwal, Amit, Lin, Hsin, & Bansil, Arun. Topological crystalline insulator state with type-II Dirac fermions in transition metal dipnictides. United States. https://doi.org/10.1103/physrevb.100.205118
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Wang, Baokai, Singh, Bahadur, Ghosh, Barun, Chiu, Wei-Chi, Hosen, M. Mofazzel, Zhang, Qitao, Ying, Li, Neupane, Madhab, Agarwal, Amit, Lin, Hsin, and Bansil, Arun. Tue . "Topological crystalline insulator state with type-II Dirac fermions in transition metal dipnictides". United States. https://doi.org/10.1103/physrevb.100.205118. https://www.osti.gov/servlets/purl/1577816.
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@article{osti_1577816,
title = {Topological crystalline insulator state with type-II Dirac fermions in transition metal dipnictides},
author = {Wang, Baokai and Singh, Bahadur and Ghosh, Barun and Chiu, Wei-Chi and Hosen, M. Mofazzel and Zhang, Qitao and Ying, Li and Neupane, Madhab and Agarwal, Amit and Lin, Hsin and Bansil, Arun},
abstractNote = {The interplay between topology and crystalline symmetries in materials can lead to a variety of topological crystalline insulator (TCI) states. Despite significant effort towards their experimental realization, so far only Pb1–xSnxTe has been confirmed as a mirror-symmetry-protected TCI. In this work, based on first-principles calculations combined with a symmetry analysis, we identify a rotational-symmetry-protected TCI state in the transition metal dipnictide RX2 family, where R = Ta or Nb and X = P, As, or Sb. Taking TaAs2 as an exemplar system, we show that its low-energy band structure consists of two types of bulk nodal lines in the absence of spin-orbit coupling (SOC) effects. Turning on the SOC opens a continuous band gap in the energy spectrum and drives the system into a C2T -symmetry-protected TCI state. On the (010) surface, we show the presence of rotationalsymmetry- protected nontrivial Dirac cone states within a local bulk energy gap of ~300 meV. Interestingly, the Dirac cones have tilted energy dispersion, realizing a type-II Dirac fermion state in a topological crystalline insulator. Our results thus indicate that the TaAs2 materials family provides an ideal setting for exploring the unique physics associated with type-II Dirac fermions in rotational-symmetry-protected TCIs.},
doi = {10.1103/physrevb.100.205118},
journal = {Physical Review. B},
number = 20,
volume = 100,
place = {United States},
year = {Tue Nov 12 00:00:00 EST 2019},
month = {Tue Nov 12 00:00:00 EST 2019}
}
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https://doi.org/10.1103/physrevb.100.205118
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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

Observation of a topological crystalline insulator phase and topological phase transition in Pb1−xSnxTe
journal, January 2012

  • Xu, Su-Yang; Liu, Chang; Alidoust, N.
  • Nature Communications, Vol. 3, Issue 1
  • DOI: 10.1038/ncomms2191

Resistivity plateau and extremely large magnetoresistance in NbAs 2 and TaAs 2
journal, July 2016

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

Higher-order topological insulators
journal, June 2018

  • Schindler, Frank; Cook, Ashley M.; Vergniory, Maia G.
  • Science Advances, Vol. 4, Issue 6
  • DOI: 10.1126/sciadv.aat0346

Topological insulators with inversion symmetry
journal, July 2007

wannier90: A tool for obtaining maximally-localised Wannier functions
journal, May 2008

  • Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su
  • Computer Physics Communications, Vol. 178, Issue 9
  • DOI: 10.1016/j.cpc.2007.11.016

Observation of a Majorana zero mode in a topologically protected edge channel
journal, June 2019

A complete catalogue of high-quality topological materials
journal, February 2019

Colloquium : Topological band theory
journal, June 2016

Colloquium: Topological insulators
journal, November 2010

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Giant semiclassical magnetoresistance in high mobility TaAs 2 semimetal
journal, January 2016

  • Wu, Desheng; Liao, Jian; Yi, Wei
  • Applied Physics Letters, Vol. 108, Issue 4
  • DOI: 10.1063/1.4940924

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

Fermi surface topology and negative longitudinal magnetoresistance observed in the semimetal NbAs 2
journal, May 2016

Experimental realization of a topological crystalline insulator in SnTe
journal, September 2012

  • Tanaka, Y.; Ren, Zhi; Sato, T.
  • Nature Physics, Vol. 8, Issue 11
  • DOI: 10.1038/nphys2442

Quantitative mappings between symmetry and topology in solids
journal, August 2018

Comprehensive search for topological materials using symmetry indicators
journal, February 2019

Hidden Weyl points in centrosymmetric paramagnetic metals
journal, March 2017

  • Gresch, Dominik; Wu, QuanSheng; Winkler, Georg W.
  • New Journal of Physics, Vol. 19, Issue 3
  • DOI: 10.1088/1367-2630/aa5de7

Efficient topological materials discovery using symmetry indicators
journal, February 2019

Topological Crystalline Insulators
journal, March 2011

Inhomogeneous Electron Gas
journal, November 1964

Topological crystalline insulator states in Pb1−xSnxSe
journal, September 2012

  • Dziawa, P.; Kowalski, B. J.; Dybko, K.
  • Nature Materials, Vol. 11, Issue 12
  • DOI: 10.1038/nmat3449

( d − 2 ) -Dimensional Edge States of Rotation Symmetry Protected Topological States
journal, December 2017

Type-II Dirac surface states in topological crystalline insulators
journal, January 2017

WannierTools: An open-source software package for novel topological materials
journal, March 2018

Symmetry-based indicators of band topology in the 230 space groups
journal, June 2017

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Resistivity plateau and negative magnetoresistance in the topological semimetal TaSb 2
journal, September 2016

Topological crystalline insulators in the SnTe material class
journal, January 2012

  • Hsieh, Timothy H.; Lin, Hsin; Liu, Junwei
  • Nature Communications, Vol. 3, Article No. 982
  • DOI: 10.1038/ncomms1969

Topology on a new facet of bismuth
journal, June 2019

  • Hsu, Chuang-Han; Zhou, Xiaoting; Chang, Tay-Rong
  • Proceedings of the National Academy of Sciences, Vol. 116, Issue 27
  • DOI: 10.1073/pnas.1900527116

Anomalous electronic structure and magnetoresistance in TaAs2
journal, June 2016

  • Luo, Yongkang; McDonald, R. D.; Rosa, P. F. S.
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep27294

Purely rotational symmetry-protected topological crystalline insulator $\alpha$ -Bi 4 Br 4
journal, May 2019

Topological crystalline insulator states in the Ca 2 As family
journal, December 2018

New Metal-rich Phosphides of Niobium, Tantalum and Tungsten
journal, August 1966

Anisotropic giant magnetoresistance in NbSb2
journal, December 2014

  • Wang, Kefeng; Graf, D.; Li, Lijun
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep07328

Saddle-like topological surface states on the T T ′ X family of compounds ( T ,   T ′ = Transition metal, X = Si , Ge)
journal, February 2018

Catalogue of topological electronic materials
journal, February 2019

Electronic structures of transition metal dipnictides X P n 2 ( X = Ta , Nb; P n = P , As, Sb)
journal, May 2016

Inhomogeneous Electron Gas
journal, March 1973

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

High-resolution X-ray luminescence extension imaging
journal, February 2021

Hidden Weyl points in centrosymmetric paramagnetic metals
text, January 2017

Higher-order topological insulators
text, January 2018

  • Schindler, Frank; Cook, Ashley M.; Vergniory, Maia G.
  • American Association for the Advancement of Science
  • DOI: 10.5167/uzh-158543

Observation of a topological crystalline insulator phase and topological phase transition in Pb1−xSnxTe
text, January 2012

  • Xu, Su-Yang; Liu, Chang; Alidoust, N.
  • Nature Publishing Group
  • DOI: 10.5167/uzh-71068

WannierTools: An open-source software package for novel topological materials
text, January 2018

Topological Crystalline Insulators
text, January 2010

Topological crystalline insulator states in Pb(1-x)Sn(x)Se
text, January 2012

Experimental realization of a topological crystalline insulator in SnTe
text, January 2012

Anisotropic giant magnetoresistance in NbSb2
text, January 2014

Giant semiclassical magnetoresistance in high mobility TaAs2 semimetal
text, January 2016

Anomalous electronic structure and magnetoresistance in TaAs$_2$
text, January 2016

Hidden Weyl Points in Centrosymmetric Paramagnetic Metals
text, January 2016

Symmetry-based Indicators of Band Topology in the 230 Space Groups
text, January 2017

WannierTools: An open-source software package for novel topological materials
text, January 2017

Quantitative mappings between symmetry and topology in solids
text, January 2017

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