Predicted Realization of Cubic Dirac Fermion in Quasi-One-Dimensional Transition-Metal Monochalcogenides
Abstract
We show that the previously predicted “cubic Dirac fermion,” composed of six conventional Weyl fermions including three with left-handed and three with right-handed chirality, is realized in a specific, stable solid state system that has been made years ago, but was not appreciated as a “cubically dispersed Dirac semimetal” (CDSM). We identify the crystal symmetry constraints and find the space group P63/m as one of the two that can support a CDSM, of which the characteristic band crossing has linear dispersion along the principle axis but cubic dispersion in the plane perpendicular to it. We then conduct a material search using density functional theory, identifying a group of quasi-one-dimensional molybdenum monochalcogenide compounds AI(MoXVI)3 (AI = Na, K, Rb, In, Tl; XVI = S , Se, Te) as ideal CDSM candidates. Studying the stability of the A ( MoX ) 3 family reveals a few candidates such as Rb(MoTe)3 and Tl(MoTe)3 that are predicted to be resilient to Peierls distortion, thus retaining the metallic character. Furthermore, the combination of one dimensionality and metallic nature in this family provides a platform for unusual optical signature—polarization-dependent metallic vs insulating response.
- Authors:
- Publication Date:
- Research Org.:
- Univ. of Colorado, Boulder, CO (United States)
- Sponsoring Org.:
- USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
- OSTI Identifier:
- 1356278
- Alternate Identifier(s):
- OSTI ID: 1424916
- Grant/Contract Number:
- SC0010467; AC02-05CH11231
- Resource Type:
- Published Article
- Journal Name:
- Physical Review. X
- Additional Journal Information:
- Journal Name: Physical Review. X Journal Volume: 7 Journal Issue: 2; Journal ID: ISSN 2160-3308
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Condense Matter Physics; Materials Science
Citation Formats
Liu, Qihang, and Zunger, Alex. Predicted Realization of Cubic Dirac Fermion in Quasi-One-Dimensional Transition-Metal Monochalcogenides. United States: N. p., 2017.
Web. doi:10.1103/PhysRevX.7.021019.
Liu, Qihang, & Zunger, Alex. Predicted Realization of Cubic Dirac Fermion in Quasi-One-Dimensional Transition-Metal Monochalcogenides. United States. https://doi.org/10.1103/PhysRevX.7.021019
Liu, Qihang, and Zunger, Alex. Tue .
"Predicted Realization of Cubic Dirac Fermion in Quasi-One-Dimensional Transition-Metal Monochalcogenides". United States. https://doi.org/10.1103/PhysRevX.7.021019.
@article{osti_1356278,
title = {Predicted Realization of Cubic Dirac Fermion in Quasi-One-Dimensional Transition-Metal Monochalcogenides},
author = {Liu, Qihang and Zunger, Alex},
abstractNote = {We show that the previously predicted “cubic Dirac fermion,” composed of six conventional Weyl fermions including three with left-handed and three with right-handed chirality, is realized in a specific, stable solid state system that has been made years ago, but was not appreciated as a “cubically dispersed Dirac semimetal” (CDSM). We identify the crystal symmetry constraints and find the space group P63/m as one of the two that can support a CDSM, of which the characteristic band crossing has linear dispersion along the principle axis but cubic dispersion in the plane perpendicular to it. We then conduct a material search using density functional theory, identifying a group of quasi-one-dimensional molybdenum monochalcogenide compounds AI(MoXVI)3 (AI = Na, K, Rb, In, Tl; XVI = S , Se, Te) as ideal CDSM candidates. Studying the stability of the A ( MoX ) 3 family reveals a few candidates such as Rb(MoTe)3 and Tl(MoTe)3 that are predicted to be resilient to Peierls distortion, thus retaining the metallic character. Furthermore, the combination of one dimensionality and metallic nature in this family provides a platform for unusual optical signature—polarization-dependent metallic vs insulating response.},
doi = {10.1103/PhysRevX.7.021019},
journal = {Physical Review. X},
number = 2,
volume = 7,
place = {United States},
year = {Tue May 09 00:00:00 EDT 2017},
month = {Tue May 09 00:00:00 EDT 2017}
}
https://doi.org/10.1103/PhysRevX.7.021019
Web of Science
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
Ternary molybdenum chalcogenides: A route to new extended clusters
journal, March 1985
- Chevrel, R.; Gougeon, P.; Potel, M.
- Journal of Solid State Chemistry, Vol. 57, Issue 1
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
New pseudo-one-dimensional metals: M2Mo6Se6 (M = Na, In, K, TI), M2Mo6S6 (M = K, Rb, Cs), M2Mo6Te6 (M = In, TI)
journal, November 1980
- Potel, M.; Chevrel, R.; Sergent, M.
- Journal of Solid State Chemistry, Vol. 35, Issue 2
Observation of the Chiral-Anomaly-Induced Negative Magnetoresistance in 3D Weyl Semimetal TaAs
journal, August 2015
- Huang, Xiaochun; Zhao, Lingxiao; Long, Yujia
- Physical Review X, Vol. 5, Issue 3
Dirac and Weyl Semimetal in XYBi (X = Ba, Eu; Y = Cu, Ag and Au)
journal, September 2015
- Du, Yongping; Wan, Bo; Wang, Di
- Scientific Reports, Vol. 5, Issue 1
Correlated double-Weyl semimetals with Coulomb interactions: Possible applications to and
journal, July 2015
- Jian, Shao-Kai; Yao, Hong
- Physical Review B, Vol. 92, Issue 4
Are the surface Fermi arcs in Dirac semimetals topologically protected?
journal, July 2016
- Kargarian, Mehdi; Randeria, Mohit; Lu, Yuan-Ming
- Proceedings of the National Academy of Sciences, Vol. 113, Issue 31
Correlation effects in double-Weyl semimetals
journal, June 2015
- Lai, Hsin-Hua
- Physical Review B, Vol. 91, Issue 23
Topological semimetals predicted from first-principles calculations
journal, June 2016
- Weng, Hongming; Dai, Xi; Fang, Zhong
- Journal of Physics: Condensed Matter, Vol. 28, Issue 30
Three-dimensional Dirac semimetal and quantum transport in Cd As
journal, September 2013
- Wang, Zhijun; Weng, Hongming; Wu, Quansheng
- Physical Review B, Vol. 88, Issue 12
Classification of stable three-dimensional Dirac semimetals with nontrivial topology
journal, September 2014
- Yang, Bohm-Jung; Nagaosa, Naoto
- Nature Communications, Vol. 5, Issue 1
Node-surface and node-line fermions from nonsymmorphic lattice symmetries
journal, February 2016
- Liang, Qi-Feng; Zhou, Jian; Yu, Rui
- Physical Review B, Vol. 93, Issue 8
Topological nodal-line semimetals in alkaline-earth stannides, germanides, and silicides
journal, May 2016
- Huang, Huaqing; Liu, Jianpeng; Vanderbilt, David
- Physical Review B, Vol. 93, Issue 20
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Chern Semimetal and the Quantized Anomalous Hall Effect in
journal, October 2011
- Xu, Gang; Weng, Hongming; Wang, Zhijun
- Physical Review Letters, Vol. 107, Issue 18
Signatures of the Adler–Bell–Jackiw chiral anomaly in a Weyl fermion semimetal
journal, February 2016
- Zhang, Cheng-Long; Xu, Su-Yang; Belopolski, Ilya
- Nature Communications, Vol. 7, Issue 1
Weyl Semimetal Phase in Noncentrosymmetric Transition-Metal Monophosphides
journal, March 2015
- Weng, Hongming; Fang, Chen; Fang, Zhong
- Physical Review X, Vol. 5, Issue 1
Dirac Semimetal in Three Dimensions
journal, April 2012
- Young, S. M.; Zaheer, S.; Teo, J. C. Y.
- Physical Review Letters, Vol. 108, Issue 14
The exotic superconductor Tl2Mo6Se6 investigated by low field magnetization measurements
journal, April 1988
- Brusetti, R.; Monceau, P.; Potel, M.
- Solid State Communications, Vol. 66, Issue 2
Topological nodal semimetals
journal, December 2011
- Burkov, A. A.; Hook, M. D.; Balents, Leon
- Physical Review B, Vol. 84, Issue 23
Molybdenum chalcogenides: clusters, chains, and extended solids. The approach to bonding in three dimensions
journal, March 1983
- Hughbanks, Timothy; Hoffmann, Roald
- Journal of the American Chemical Society, Vol. 105, Issue 5
A disorder-enhanced quasi-one-dimensional superconductor
journal, July 2016
- Petrović, A. P.; Ansermet, D.; Chernyshov, D.
- Nature Communications, Vol. 7, Issue 1
Phonon mode spectroscopy, electron-phonon coupling, and the metal-insulator transition in quasi-one-dimensional
journal, December 2010
- Petrović, A. P.; Lortz, R.; Santi, G.
- Physical Review B, Vol. 82, Issue 23
Weak antilocalization and localization in disordered and interacting Weyl semimetals
journal, July 2015
- Lu, Hai-Zhou; Shen, Shun-Qing
- Physical Review B, Vol. 92, Issue 3
Topological Node-Line Semimetal and Dirac Semimetal State in Antiperovskite
journal, July 2015
- Yu, Rui; Weng, Hongming; Fang, Zhong
- Physical Review Letters, Vol. 115, Issue 3
Topological semimetals with triply degenerate nodal points in -phase tantalum nitride
journal, June 2016
- Weng, Hongming; Fang, Chen; Fang, Zhong
- Physical Review B, Vol. 93, Issue 24
Physical properties of several M2Mo6X6 compounds (M = GROUP IA METAL; X = Se, Te)
journal, October 1984
- Tarascon, J. M.; DiSalvo, F. J.; Waszczak, J. V.
- Solid State Communications, Vol. 52, Issue 3
Evidence for the chiral anomaly in the Dirac semimetal Na3Bi
journal, September 2015
- Xiong, J.; Kushwaha, S. K.; Liang, T.
- Science, Vol. 350, Issue 6259
Nonlinear Spinor Equation and Asymmetric Connection in General Relativity
journal, July 1971
- Hehl, F. W.; Datta, B. K.
- Journal of Mathematical Physics, Vol. 12, Issue 7
Fermions with cubic and quartic spectrum
journal, November 2010
- Heikkilä, T. T.; Volovik, G. E.
- JETP Letters, Vol. 92, Issue 10
Type-II Weyl semimetals
journal, November 2015
- Soluyanov, Alexey A.; Gresch, Dominik; Wang, Zhijun
- Nature, Vol. 527, Issue 7579
Classification of stable Dirac and Weyl semimetals with reflection and rotational symmetry
journal, May 2016
- Gao, Zihao; Hua, Meng; Zhang, Haijun
- Physical Review B, Vol. 93, Issue 20
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Band Structure of Gray Tin
journal, September 1963
- Groves, Steven; Paul, William
- Physical Review Letters, Vol. 11, Issue 5
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
Detecting monopole charge in Weyl semimetals via quantum interference transport
journal, April 2016
- Dai, Xin; Lu, Hai-Zhou; Shen, Shun-Qing
- Physical Review B, Vol. 93, Issue 16
Topological nodal line semimetals with and without spin-orbital coupling
journal, August 2015
- Fang, Chen; Chen, Yige; Kee, Hae-Young
- Physical Review B, Vol. 92, Issue 8
First principles phonon calculations in materials science
journal, November 2015
- Togo, Atsushi; Tanaka, Isao
- Scripta Materialia, Vol. 108
Discovery of a Three-Dimensional Topological Dirac Semimetal, Na3Bi
journal, January 2014
- Liu, Z. K.; Zhou, B.; Zhang, Y.
- Science, Vol. 343, Issue 6173
Stable Dirac semimetal in the allotropes of group-IV elements
journal, June 2016
- Cao, Wendong; Tang, Peizhe; Zhang, Shou-Cheng
- Physical Review B, Vol. 93, Issue 24
A new pseudo-one-dimensional superconductor: Tℓ2Mo6Se6
journal, February 1980
- Armici, J. C.; Decroux, M.; Fischer, Ø.
- Solid State Communications, Vol. 33, Issue 6
Double Dirac Semimetals in Three Dimensions
journal, May 2016
- Wieder, Benjamin J.; Kim, Youngkuk; Rappe, A. M.
- Physical Review Letters, Vol. 116, Issue 18
Discovery of a Weyl fermion semimetal and topological Fermi arcs
journal, July 2015
- Xu, S. -Y.; Belopolski, I.; Alidoust, N.
- Science, Vol. 349, Issue 6248
Topological node-line semimetal in three-dimensional graphene networks
journal, July 2015
- Weng, Hongming; Liang, Yunye; Xu, Qiunan
- Physical Review B, Vol. 92, Issue 4
Negative longitudinal magnetoresistance in Dirac and Weyl metals
journal, June 2015
- Burkov, A. A.
- Physical Review B, Vol. 91, Issue 24
Extremely large magnetoresistance and ultrahigh mobility in the topological Weyl semimetal candidate NbP
journal, June 2015
- Shekhar, Chandra; Nayak, Ajaya K.; Sun, Yan
- Nature Physics, Vol. 11, Issue 8
Dirac semimetal and topological phase transitions in Bi ( , K, Rb)
journal, May 2012
- Wang, Zhijun; Sun, Yan; Chen, Xing-Qiu
- Physical Review B, Vol. 85, Issue 19
Dirac Semimetals in Two Dimensions
journal, September 2015
- Young, Steve M.; Kane, Charles L.
- Physical Review Letters, Vol. 115, Issue 12
The Adler-Bell-Jackiw anomaly and Weyl fermions in a crystal
journal, November 1983
- Nielsen, H. B.; Ninomiya, Masao
- Physics Letters B, Vol. 130, Issue 6
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
journal, April 1997
- Gonze, Xavier; Lee, Changyol
- Physical Review B, Vol. 55, Issue 16
Multi-Weyl Topological Semimetals Stabilized by Point Group Symmetry
journal, June 2012
- Fang, Chen; Gilbert, Matthew J.; Dai, Xi
- Physical Review Letters, Vol. 108, Issue 26
Beyond Dirac and Weyl fermions: Unconventional quasiparticles in conventional crystals
journal, July 2016
- Bradlyn, Barry; Cano, Jennifer; Wang, Zhijun
- Science, Vol. 353, Issue 6299
Phase transition between the quantum spin Hall and insulator phases in 3D: emergence of a topological gapless phase
journal, September 2007
- Shuichi Murakami,
- New Journal of Physics, Vol. 9, Issue 9
Three-dimensional Dirac semimetals: Design principles and predictions of new materials
journal, May 2015
- Gibson, Q. D.; Schoop, L. M.; Muechler, L.
- Physical Review B, Vol. 91, Issue 20
A stable three-dimensional topological Dirac semimetal Cd3As2
journal, May 2014
- Liu, Z. K.; Jiang, J.; Zhou, B.
- Nature Materials, Vol. 13, Issue 7
Triple Point Topological Metals
journal, July 2016
- Zhu, Ziming; Winkler, Georg W.; Wu, QuanSheng
- Physical Review X, Vol. 6, Issue 3
Bulk Dirac Points in Distorted Spinels
journal, January 2014
- Steinberg, Julia A.; Young, Steve M.; Zaheer, Saad
- Physical Review Letters, Vol. 112, Issue 3
Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridates
journal, May 2011
- Wan, Xiangang; Turner, Ari M.; Vishwanath, Ashvin
- Physical Review B, Vol. 83, Issue 20