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Title: Phonon-induced topological transition to a type-II Weyl semimetal

Abstract

Given the importance of crystal symmetry for the emergence of topological quantum states, we have studied here, as exemplified in NbNiTe 2, the interplay of crystal symmetry, atomic displacements (lattice vibration), band degeneracy, and band topology. For the NbNiTe 2 structure in space-group 53 (Pmna)$-$ having an inversion center arising from two glide planes and one mirror plane with a two-fold rotation and screw axis$-$a full gap opening exists between two band manifolds near the Fermi energy. Upon atomic displacements by optical phonons, the symmetry lowers to space-group 28 (Pma2), eliminating one glide plane along c, the associated rotation and screw axis, and the inversion center. As a result, 20 Weyl points emerge, including four type-IIWeyl points in the Γ-X direction at the boundary between a pair of adjacent electron and hole bands. Thus, optical phonons may offer control of the transition to a Weyl fermion state.

Authors:
 [1];  [2];  [2];  [3];  [2];  [2];  [4]
  1. Ames Lab., Ames, IA (United States)
  2. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
  3. Federal Inst. of Technology, Zurich (Switzerland). Theoretical Physics and Station Q Zurich
  4. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy; Iowa State Univ., Ames, IA (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1355401
Alternate Identifier(s):
OSTI ID: 1351125
Report Number(s):
IS-J-9230
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1702601
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 16; 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

Citation Formats

Wang, Lin-Lin, Jo, Na Hyun, Wu, Yun, Wu, QuanSheng, Kaminski, Adam, Canfield, Paul C., and Johnson, Duane D. Phonon-induced topological transition to a type-II Weyl semimetal. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.165114.
Wang, Lin-Lin, Jo, Na Hyun, Wu, Yun, Wu, QuanSheng, Kaminski, Adam, Canfield, Paul C., & Johnson, Duane D. Phonon-induced topological transition to a type-II Weyl semimetal. United States. doi:10.1103/PhysRevB.95.165114.
Wang, Lin-Lin, Jo, Na Hyun, Wu, Yun, Wu, QuanSheng, Kaminski, Adam, Canfield, Paul C., and Johnson, Duane D. Tue . "Phonon-induced topological transition to a type-II Weyl semimetal". United States. doi:10.1103/PhysRevB.95.165114. https://www.osti.gov/servlets/purl/1355401.
@article{osti_1355401,
title = {Phonon-induced topological transition to a type-II Weyl semimetal},
author = {Wang, Lin-Lin and Jo, Na Hyun and Wu, Yun and Wu, QuanSheng and Kaminski, Adam and Canfield, Paul C. and Johnson, Duane D.},
abstractNote = {Given the importance of crystal symmetry for the emergence of topological quantum states, we have studied here, as exemplified in NbNiTe2, the interplay of crystal symmetry, atomic displacements (lattice vibration), band degeneracy, and band topology. For the NbNiTe2 structure in space-group 53 (Pmna)$-$ having an inversion center arising from two glide planes and one mirror plane with a two-fold rotation and screw axis$-$a full gap opening exists between two band manifolds near the Fermi energy. Upon atomic displacements by optical phonons, the symmetry lowers to space-group 28 (Pma2), eliminating one glide plane along c, the associated rotation and screw axis, and the inversion center. As a result, 20 Weyl points emerge, including four type-IIWeyl points in the Γ-X direction at the boundary between a pair of adjacent electron and hole bands. Thus, optical phonons may offer control of the transition to a Weyl fermion state.},
doi = {10.1103/PhysRevB.95.165114},
journal = {Physical Review B},
number = 16,
volume = 95,
place = {United States},
year = {2017},
month = {4}
}

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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

Quick iterative scheme for the calculation of transfer matrices: application to Mo (100)
journal, May 1984

  • Sancho, M. P. Lopez; Sancho, J. M. Lopez; Rubio, J.
  • Journal of Physics F: Metal Physics, Vol. 14, Issue 5
  • DOI: 10.1088/0305-4608/14/5/016

Temperature Effects in the Band Structure of Topological Insulators
journal, November 2016


Topological phase transitions in group IV-VI semiconductors by phonons
journal, September 2015


Spectroscopic evidence for a type II Weyl semimetallic state in MoTe2
journal, July 2016

  • Huang, Lunan; McCormick, Timothy M.; Ochi, Masayuki
  • Nature Materials, Vol. 15, Issue 11
  • DOI: 10.1038/nmat4685

X-ray powder diffraction as a tool for facing twins: the case of the monoclinic niobium cobalt ditelluride and tantalum cobalt ditelluride phases
journal, October 1993

  • Li, Jing; McCulley, Frank; McDonnell, Susan L.
  • Inorganic Chemistry, Vol. 32, Issue 22
  • DOI: 10.1021/ic00074a029

Projector augmented-wave method
journal, December 1994


Nodal-chain metals
journal, August 2016

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

Robust Type-II Weyl Semimetal Phase in Transition Metal Diphosphides X P 2 ( X = Mo , W)
journal, August 2016


Maximally localized Wannier functions: Theory and applications
journal, October 2012

  • Marzari, Nicola; Mostofi, Arash A.; Yates, Jonathan R.
  • Reviews of Modern Physics, Vol. 84, Issue 4
  • DOI: 10.1103/RevModPhys.84.1419

Type-II Weyl semimetals
journal, November 2015

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

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


Surface states and topological invariants in three-dimensional topological insulators: Application to Bi1xSbx
journal, July 2008

  • Teo, Jeffrey C. Y.; Fu, Liang; Kane, C. L.
  • Physical Review B, Vol. 78, Issue 4, Article No. 045426
  • DOI: 10.1103/PhysRevB.78.045426

Structured Weyl Points in Spin-Orbit Coupled Fermionic Superfluids
journal, December 2015


Simple scheme for surface-band calculations. II. The Green's function
journal, May 1981


Hourglass fermions
journal, April 2016

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

Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
journal, November 2006


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

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

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

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


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


Topological Crystalline Insulators
journal, March 2011


MoTe 2 : A Type-II Weyl Topological Metal
journal, July 2016


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


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


Inhomogeneous Electron Gas
journal, November 1964


Phonon-Induced Topological Transitions and Crossovers in Dirac Materials
journal, January 2013


Experimental Discovery of Weyl Semimetal TaAs
journal, July 2015


Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Temperature-Induced Topological Phase Transitions: Promoted versus Suppressed Nontrivial Topology
journal, December 2016


Simple scheme for surface-band calculations. I
journal, May 1981


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

Isolated and Condensed Ta2Ni2 Clusters in the Layered Tellurides Ta2Ni2Te4 and Ta2Ni3Te5
journal, July 1991

  • Tremel, Wolfgang
  • Angewandte Chemie International Edition in English, Vol. 30, Issue 7
  • DOI: 10.1002/anie.199108401

Observation of Weyl nodes in TaAs
journal, August 2015

  • Lv, B. Q.; Xu, N.; Weng, H. M.
  • Nature Physics, Vol. 11, Issue 9
  • DOI: 10.1038/nphys3426

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


van der Waals Stacking-Induced Topological Phase Transition in Layered Ternary Transition Metal Chalcogenides
journal, December 2016


Maximally localized Wannier functions for entangled energy bands
journal, December 2001


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


Highly convergent schemes for the calculation of bulk and surface Green functions
journal, April 1985

  • Sancho, M. P. Lopez; Sancho, J. M. Lopez; Sancho, J. M. L.
  • Journal of Physics F: Metal Physics, Vol. 15, Issue 4
  • DOI: 10.1088/0305-4608/15/4/009

Phonon-induced topological insulation
journal, May 2014


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


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