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Title: Spin-orbit coupling driven crossover from a starfruitlike nodal semimetal to Dirac and Weyl semimetal state in CaAuAs

Abstract

Band crossings that occur on a mirror plane are compelled to form nodal loops in the momentum space in the absence of spin-orbit coupling (SOC). When other equivalent mirror planes are present, multiple such nodal loops can combine to form interesting topological structures involving crossed nodal lines. Here, based on first-principles calculations and an effective k ⋅ p model analysis, we show that CaAuAs hosts a unique starfruitlike crossed-nodal-line structure in the bulk electronic dispersion, which is comprised of three nodal loops that cross each other at the time-reversal-invariant momentum point A. When the SOC is turned on, the nodal loops are gapped out, resulting in a stable Dirac semimetal state with a pair of Dirac points along the Γ−A direction in the Brillouin zone. These Dirac points are protected by the combination of time-reversal, inversion, and C3 rotation symmetries. Here we discuss how a systematic elimination of the symmetry constraints yields a Weyl semimetal and eventually a topological insulator state.

Authors:
 [1];  [2];  [3];  [4];  [2];  [5]
  1. Shenzhen University (China); Northeastern University, Boston, MA (United States)
  2. Indian Institute of Technology-Kanpur, Kanpur (India)
  3. Shenzhen University (China)
  4. Institute of Physics, Academia Sinica, Taipei (Taiwan)
  5. Northeastern University, Boston, MA (United States)
Publication Date:
Research Org.:
Northeastern Univ., Boston, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Shenzhen Peacock Plan; Science and Technology Planning Project of Guangdong Province; Educational Commission of Guangdong Province
OSTI Identifier:
1540950
Alternate Identifier(s):
OSTI ID: 1463929
Grant/Contract Number:  
FG02-07ER46352; AC02-05CH11231; 827-000113; KQTD2016053112042971; 2016B050501005; 2016KSTCX126
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B
Additional Journal Information:
Journal Volume: 98; Journal Issue: 8; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; topological materials; Dirac semimetal; node-line segments; Weyl semimetal; density functional theory; k dot p method

Citation Formats

Singh, Bahadur, Mardanya, Sougata, Su, Chenliang, Lin, Hsin, Agarwal, Amit, and Bansil, Arun. Spin-orbit coupling driven crossover from a starfruitlike nodal semimetal to Dirac and Weyl semimetal state in CaAuAs. United States: N. p., 2018. Web. doi:10.1103/physrevb.98.085122.
Singh, Bahadur, Mardanya, Sougata, Su, Chenliang, Lin, Hsin, Agarwal, Amit, & Bansil, Arun. Spin-orbit coupling driven crossover from a starfruitlike nodal semimetal to Dirac and Weyl semimetal state in CaAuAs. United States. https://doi.org/10.1103/physrevb.98.085122
Singh, Bahadur, Mardanya, Sougata, Su, Chenliang, Lin, Hsin, Agarwal, Amit, and Bansil, Arun. Fri . "Spin-orbit coupling driven crossover from a starfruitlike nodal semimetal to Dirac and Weyl semimetal state in CaAuAs". United States. https://doi.org/10.1103/physrevb.98.085122. https://www.osti.gov/servlets/purl/1540950.
@article{osti_1540950,
title = {Spin-orbit coupling driven crossover from a starfruitlike nodal semimetal to Dirac and Weyl semimetal state in CaAuAs},
author = {Singh, Bahadur and Mardanya, Sougata and Su, Chenliang and Lin, Hsin and Agarwal, Amit and Bansil, Arun},
abstractNote = {Band crossings that occur on a mirror plane are compelled to form nodal loops in the momentum space in the absence of spin-orbit coupling (SOC). When other equivalent mirror planes are present, multiple such nodal loops can combine to form interesting topological structures involving crossed nodal lines. Here, based on first-principles calculations and an effective k ⋅ p model analysis, we show that CaAuAs hosts a unique starfruitlike crossed-nodal-line structure in the bulk electronic dispersion, which is comprised of three nodal loops that cross each other at the time-reversal-invariant momentum point A. When the SOC is turned on, the nodal loops are gapped out, resulting in a stable Dirac semimetal state with a pair of Dirac points along the Γ−A direction in the Brillouin zone. These Dirac points are protected by the combination of time-reversal, inversion, and C3 rotation symmetries. Here we discuss how a systematic elimination of the symmetry constraints yields a Weyl semimetal and eventually a topological insulator state.},
doi = {10.1103/physrevb.98.085122},
journal = {Physical Review. B},
number = 8,
volume = 98,
place = {United States},
year = {Fri Aug 10 00:00:00 EDT 2018},
month = {Fri Aug 10 00:00:00 EDT 2018}
}

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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

Line-Node Dirac Semimetal and Topological Insulating Phase in Noncentrosymmetric Pnictides CaAg X ( X = P, As)
journal, January 2016

  • Yamakage, Ai; Yamakawa, Youichi; Tanaka, Yukio
  • Journal of the Physical Society of Japan, Vol. 85, Issue 1
  • DOI: 10.7566/JPSJ.85.013708

Projector augmented-wave method
journal, December 1994


Observation of Dirac-like energy band and ring-torus Fermi surface associated with the nodal line in topological insulator CaAgAs
journal, January 2018


Three-dimensional Dirac semimetal and quantum transport in Cd 3 As 2
journal, September 2013


Tunable line node semimetals
journal, September 2014


Discovery of a Weyl fermion state with Fermi arcs in niobium arsenide
journal, August 2015

  • Xu, Su-Yang; Alidoust, Nasser; Belopolski, Ilya
  • Nature Physics, Vol. 11, Issue 9
  • DOI: 10.1038/nphys3437

Colloquium : Topological band theory
journal, June 2016


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


Chern Semimetal and the Quantized Anomalous Hall Effect in HgCr 2 Se 4
journal, October 2011


Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997


Dirac Semimetal in Three Dimensions
journal, April 2012


Weyl Semimetal Phase in Noncentrosymmetric Transition-Metal Monophosphides
journal, March 2015


Topological nodal semimetals
journal, December 2011


Experimental Discovery of Weyl Semimetal TaAs
journal, July 2015


Opportunities in chemistry and materials science for topological insulators and their nanostructures
journal, October 2011


Long-range Coulomb interaction in nodal-ring semimetals
journal, January 2016


Drumhead surface states and topological nodal-line fermions in TlTaSe 2
journal, March 2016


Topological Hopf and Chain Link Semimetal States and Their Application to Co 2 Mn G a
journal, October 2017


Type-II Symmetry-Protected Topological Dirac Semimetals
journal, July 2017


Topological electronic structure and Weyl semimetal in the TlBiSe 2 class of semiconductors
journal, September 2012


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

Dirac Line Nodes in Inversion-Symmetric Crystals
journal, July 2015


Topological Node-Line Semimetal and Dirac Semimetal State in Antiperovskite Cu 3 PdN
journal, July 2015


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


Crossing-line-node semimetals: General theory and application to rare-earth trihydrides
journal, June 2017


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


Topological nodal line semimetals
journal, November 2016


The prediction of a family group of two-dimensional node-line semimetals
journal, January 2017

  • Jin, Yuan-Jun; Wang, Rui; Zhao, Jin-Zhu
  • Nanoscale, Vol. 9, Issue 35
  • DOI: 10.1039/C7NR03520A

Weyl and Dirac semimetals in three-dimensional solids
journal, January 2018


Nodal-chain metals
journal, August 2016

  • Bzdušek, Tomáš; Wu, QuanSheng; Rüegg, Andreas
  • Nature, Vol. 538, Issue 7623
  • DOI: 10.1038/nature19099

Coexistence of four-band nodal rings and triply degenerate nodal points in centrosymmetric metal diborides
journal, June 2017


Classification of stable Dirac and Weyl semimetals with reflection and rotational symmetry
journal, May 2016


Observation of Effective Pseudospin Scattering in ZrSiS
journal, November 2017


Line of Dirac Nodes in Hyperhoneycomb Lattices
journal, July 2015


Topological nodal-line fermions in spin-orbit metal PbTaSe2
journal, February 2016

  • Bian, Guang; Chang, Tay-Rong; Sankar, Raman
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms10556

Dirac Node Lines in Pure Alkali Earth Metals
journal, August 2016


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Colloquium: Topological insulators
journal, November 2010


Topological nodal line semimetals with and without spin-orbital coupling
journal, August 2015


Observation of a three-dimensional topological Dirac semimetal phase in high-mobility Cd3As2
journal, May 2014

  • Neupane, Madhab; Xu, Su-Yang; Sankar, Raman
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4786

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


VESTA : a three-dimensional visualization system for electronic and structural analysis
journal, May 2008


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


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


Double Dirac Semimetals in Three Dimensions
journal, May 2016


Nodal-link semimetals
journal, July 2017


Evidence of Topological Nodal-Line Fermions in ZrSiSe and ZrSiTe
journal, June 2016


Discovery of a Weyl fermion semimetal and topological Fermi arcs
journal, July 2015


Topological node-line semimetal in three-dimensional graphene networks
journal, July 2015


Dirac semimetal and topological phase transitions in A 3 Bi ( A = Na , K, Rb)
journal, May 2012


Dirac Semimetals in Two Dimensions
journal, September 2015


Large nonsaturating magnetoresistance and signature of nondegenerate Dirac nodes in ZrSiS
journal, February 2017

  • Singha, Ratnadwip; Pariari, Arnab Kumar; Satpati, Biswarup
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 10
  • DOI: 10.1073/pnas.1618004114

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


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


Experimental Realization of a Three-Dimensional Dirac Semimetal
journal, July 2014


From Multiple Nodal Chain to Dirac/Weyl Semimetal and Topological Insulator in Ternary Hexagonal Materials
journal, December 2017

  • Chen, Cong; Su, Zefeng; Zhang, Xiaoming
  • The Journal of Physical Chemistry C, Vol. 121, Issue 51
  • DOI: 10.1021/acs.jpcc.7b11075

Ternary wurtzite CaAgBi materials family: A playground for essential and accidental, type-I and type-II Dirac fermions
journal, September 2017


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

Nanostructured Carbon Allotropes with Weyl-like Loops and Points
journal, September 2015


A new form of Ca 3 P 2 with a ring of Dirac nodes
journal, August 2015

  • Xie, Lilia S.; Schoop, Leslie M.; Seibel, Elizabeth M.
  • APL Materials, Vol. 3, Issue 8
  • DOI: 10.1063/1.4926545

A Weyl Fermion semimetal with surface Fermi arcs in the transition metal monopnictide TaAs class
journal, June 2015

  • Huang, Shin-Ming; Xu, Su-Yang; Belopolski, Ilya
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8373