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Title: Tunable double-Weyl Fermion semimetal state in the SrSi2 materials class

Abstract

We discuss first-principles topological electronic structure of noncentrosymmetric SrSi2 materials class based on the hybrid exchange-correlation functional. Topological phase diagram of SrSi2 is mapped out as a function of the lattice constant with focus on the semimetal order. A tunable double-Weyl Fermion state in Sr1-xCaxSi2 and Sr1-xBaxSi2 alloys is identified. Ca doping in SrSi2 is shown to yield a double-Weyl semimetal with a large Fermi arc length, while Ba doping leads to a transition from the topological semimetal to a gapped insulator state. Our study indicates that SrSi2 materials family could provide an interesting platform for accessing the unique topological properties of Weyl semimetals.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3]; ORCiD logo [4]; ORCiD logo [5]; ORCiD logo [6];  [2];  [7]
  1. Shenzhen Univ. (China). SZU-NUS Collaborative Center and International Collaborative Lab. of 2D Materials for Optoelectronic Science & Technology. Engineering Technology Research Center for 2D Materials Information Functional Devices and Systems of Guangdong Province. College of Optoelectronic Engineering; National Univ. of Singapore (Singapore). Centre for Advanced 2D Materials. Graphene Research Centre
  2. National Univ. of Singapore (Singapore). Centre for Advanced 2D Materials. Graphene Research Centre. Dept. of Physics; Academia Sinica, Taipei (Taiwan). Inst. of Physics
  3. National Cheng Kung Univ., Tainan City (Taiwan). Dept. of Physics
  4. National Sun Yat-sen Univ., Kaohsiung (Taiwan). Dept. of Physics
  5. Shenzhen Univ. (China). SZU-NUS Collaborative Center and International Collaborative Lab. of 2D Materials for Optoelectronic Science & Technology. Engineering Technology Research Center for 2D Materials Information Functional Devices and Systems of Guangdong Province. College of Optoelectronic Engineering
  6. Hanyang Univ., Seoul (Korea, Republic of). Multidisciplinary Computational Lab. Dept. of Electrical and Biomedical Engineering
  7. Northeastern Univ., Boston, MA (United States). Dept. of Physics
Publication Date:
Research Org.:
Northeastern Univ., Boston, MA (United States); Shenzhen Univ. (China); National Univ. of Singapore (Singapore); Hanyang Univ., Seoul (Korea, Republic of); National Cheng Kung Univ., Tainan City (Taiwan); National Sun Yat-sen Univ., Kaohsiung (Taiwan)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Shenzhen Peacock Plan (China); Science and Technology Planning Project of Guangdong Province (China); Educational Commission of Guangdong Province (China); Singapore National Research Foundation (NRF); National Research Foundation of Korea (NRF); Ministry of Science and Technology (MOST) (Taiwan)
OSTI Identifier:
1500006
Grant/Contract Number:  
FG02-07ER46352; AC02-05CH11231; 827-000113; KQTD2016053112042971; 2016B050501005; 2016KSTCX126; NRF-NRFF2013-03; 201500000002559; 107-2636-M-006 -004; 105-2112-M-110-014-MY3
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 8; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; electronic properties and materials; topological insulators

Citation Formats

Singh, Bahadur, Chang, Guoqing, Chang, Tay-Rong, Huang, Shin-Ming, Su, Chenliang, Lin, Ming-Chieh, Lin, Hsin, and Bansil, Arun. Tunable double-Weyl Fermion semimetal state in the SrSi2 materials class. United States: N. p., 2018. Web. doi:10.1038/s41598-018-28644-y.
Singh, Bahadur, Chang, Guoqing, Chang, Tay-Rong, Huang, Shin-Ming, Su, Chenliang, Lin, Ming-Chieh, Lin, Hsin, & Bansil, Arun. Tunable double-Weyl Fermion semimetal state in the SrSi2 materials class. United States. doi:10.1038/s41598-018-28644-y.
Singh, Bahadur, Chang, Guoqing, Chang, Tay-Rong, Huang, Shin-Ming, Su, Chenliang, Lin, Ming-Chieh, Lin, Hsin, and Bansil, Arun. Thu . "Tunable double-Weyl Fermion semimetal state in the SrSi2 materials class". United States. doi:10.1038/s41598-018-28644-y. https://www.osti.gov/servlets/purl/1500006.
@article{osti_1500006,
title = {Tunable double-Weyl Fermion semimetal state in the SrSi2 materials class},
author = {Singh, Bahadur and Chang, Guoqing and Chang, Tay-Rong and Huang, Shin-Ming and Su, Chenliang and Lin, Ming-Chieh and Lin, Hsin and Bansil, Arun},
abstractNote = {We discuss first-principles topological electronic structure of noncentrosymmetric SrSi2 materials class based on the hybrid exchange-correlation functional. Topological phase diagram of SrSi2 is mapped out as a function of the lattice constant with focus on the semimetal order. A tunable double-Weyl Fermion state in Sr1-xCaxSi2 and Sr1-xBaxSi2 alloys is identified. Ca doping in SrSi2 is shown to yield a double-Weyl semimetal with a large Fermi arc length, while Ba doping leads to a transition from the topological semimetal to a gapped insulator state. Our study indicates that SrSi2 materials family could provide an interesting platform for accessing the unique topological properties of Weyl semimetals.},
doi = {10.1038/s41598-018-28644-y},
journal = {Scientific Reports},
number = ,
volume = 8,
place = {United States},
year = {2018},
month = {7}
}

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Figures / Tables:

Figure 1 Figure 1: Double-Weyl fermions and crystal structure of SrSi2. (a) Schematic of the pair of band-inversion Weyl nodes (gapless bulk crossing points) in a crystal without mirror symmetry. Red (positive) and blue (negative) filled circles mark Weyl nodes of opposite chirality. The topological strength of Weyl semimetal states is determined by the band inversion strength (BIS) and correlates with the separation between the Weyl fermions (Δk) of opposite chiral charge. (b) The quadratic band dispersion of a pair of double-Weyl fermions (chiral charge ±2) atmore » $k$$z$ = +$k$$^±_z$ planes in the BZ. Superscripts ± denote the chirality of double-Weyl fermions. (c) Bulk chiral crystal structure of SrSi2 with a silicon network with coordination of 3. (d) The primitive bulk BZ for the cubic unit cell with four inequivalent high symmetry $k$-points, $Γ$(0, 0, 0), $X$($π$, 0, 0), $M$($π$, $π$, 0), and $R$($π$, $π$, $π$). Surface (001) plane projected BZ with high-symmetry points is also shown.« less

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Works referenced in this record:

New type of Weyl semimetal with quadratic double Weyl fermions
journal, January 2016

  • Huang, Shin-Ming; Xu, Su-Yang; Belopolski, Ilya
  • Proceedings of the National Academy of Sciences, Vol. 113, Issue 5
  • DOI: 10.1073/pnas.1514581113

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

The structure of SrSI 2 : a crystal of class O (432)
journal, August 1972

  • Pringle, G. E.
  • Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 28, Issue 8
  • DOI: 10.1107/S0567740872006053

Weyl semimetals, Fermi arcs and chiral anomalies
journal, October 2016

  • Jia, Shuang; Xu, Su-Yang; Hasan, M. Zahid
  • Nature Materials, Vol. 15, Issue 11
  • DOI: 10.1038/nmat4787

Weyl electrons kiss
journal, May 2011


Solid solutions M1−xSrxSi2 (M = Ca, Eu, Ba) and BaSi2−yGey with SrSi2-type structure
journal, February 1980


Observation of Fermi arc surface states in a topological metal
journal, December 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


A strongly robust type II Weyl fermion semimetal state in Ta 3 S 2
journal, June 2016

  • Chang, Guoqing; Xu, Su-Yang; Sanchez, Daniel S.
  • Science Advances, Vol. 2, Issue 6
  • DOI: 10.1126/sciadv.1600295

Discovery of a new type of topological Weyl fermion semimetal state in MoxW1−xTe2
journal, December 2016

  • Belopolski, Ilya; Sanchez, Daniel S.; Ishida, Yukiaki
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms13643

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


Weyl semimetal with broken time reversal and inversion symmetries
journal, April 2012


Experimental observation of topological Fermi arcs in type-II Weyl semimetal MoTe2
journal, September 2016

  • Deng, Ke; Wan, Guoliang; Deng, Peng
  • Nature Physics, Vol. 12, Issue 12
  • DOI: 10.1038/nphys3871

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


Optimization of thermoelectric performance of SrSi2-based alloys via the modification in band structure and phonon-point-defect scattering
journal, November 2014

  • Kuo, Yung-Kang; Ramachandran, Balakrishnan; Lue, Chin-Shan
  • Frontiers in Chemistry, Vol. 2
  • DOI: 10.3389/fchem.2014.00106

Experimental discovery of a topological Weyl semimetal state in TaP
journal, November 2015

  • Xu, Su-Yang; Belopolski, Ilya; Sanchez, Daniel S.
  • Science Advances, Vol. 1, Issue 10
  • DOI: 10.1126/sciadv.1501092

The Compressibility of Media under Extreme Pressures
journal, September 1944

  • Murnaghan, F. D.
  • Proceedings of the National Academy of Sciences, Vol. 30, Issue 9
  • DOI: 10.1073/pnas.30.9.244

Topological response in Weyl semimetals and the chiral anomaly
journal, September 2012


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


TaIrTe 4 : A ternary type-II Weyl semimetal
journal, May 2016


Quantum Hall effects in a Weyl semimetal: Possible application in pyrochlore iridates
journal, August 2011


Recent developments in transport phenomena in Weyl semimetals
journal, November 2013


Chiral magnetic effect
journal, October 2008


Electrical properties of polycrystalline SrSi2
journal, January 2005

  • Imai, Motoharu; Naka, Takashi; Furubayashi, Takao
  • Applied Physics Letters, Vol. 86, Issue 3
  • DOI: 10.1063/1.1849423

Fermions with cubic and quartic spectrum
journal, November 2010


Prediction of a Weyl semimetal in Hg 1 x y Cd x Mn y Te
journal, February 2014


Type-II Weyl semimetals
journal, November 2015

  • Soluyanov, Alexey A.; Gresch, Dominik; Wang, Zhijun
  • Nature, Vol. 527, Issue 7579
  • DOI: 10.1038/nature15768

Absence of neutrinos on a lattice
journal, July 1981


Elektron und Gravitation. I
journal, May 1929


Thermoelectric properties of BaSi2, SrSi2, and LaSi
journal, September 2007

  • Hashimoto, Kohsuke; Kurosaki, Ken; Imamura, Yasushi
  • Journal of Applied Physics, Vol. 102, Issue 6
  • DOI: 10.1063/1.2778747

Discovery of Lorentz-violating type II Weyl fermions in LaAlGe
journal, June 2017


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


Magnetic and noncentrosymmetric Weyl fermion semimetals in the R AlGe family of compounds ( R = rare earth )
journal, January 2018


Topological Mott Insulator in Three-Dimensional Systems with Quadratic Band Touching
journal, September 2014


Weyl Semimetal in a Topological Insulator Multilayer
journal, September 2011


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


Inhomogeneous Electron Gas
journal, November 1964


Weyl semimetals from noncentrosymmetric topological insulators
journal, October 2014


Weyl Node and Spin Texture in Trigonal Tellurium and Selenium
journal, May 2015


The Adler-Bell-Jackiw anomaly and Weyl fermions in a crystal
journal, November 1983


Magneto-optical conductivity of Weyl semimetals
journal, June 2013


Prediction of Weyl semimetal in orthorhombic MoTe 2
journal, October 2015


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


Time-reversal-invariant topological superconductivity in doped Weyl semimetals
journal, July 2014


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


Chemical pressure effect on thermoelectric properties of Ca and Ba substituted SrSi 2 alloys
journal, January 2013

  • Lue, C. S.; Wong, S. F.; Huang, J. Y.
  • Journal of Applied Physics, Vol. 113, Issue 1
  • DOI: 10.1063/1.4772973

Experimental realization of type-II Weyl state in noncentrosymmetric TaIrTe 4
journal, June 2017


Time-reversal invariant realization of the Weyl semimetal phase
journal, January 2012


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


    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.