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Title: Predicted Realization of Cubic Dirac Fermion in Quasi-One-Dimensional Transition-Metal Monochalcogenides

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 P6 3/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 A I(MoX VI) 3 (AI = Na, K, Rb, In, Tl; X VI = 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:
 [1] ;  [1]
  1. Univ. of Colorado, Boulder, CO (United States). Renewable and Sustainable Energy Institute
Publication Date:
Grant/Contract Number:
SC0010467; AC02-05CH11231
Type:
Published Article
Journal Name:
Physical Review. X
Additional Journal Information:
Journal Volume: 7; Journal Issue: 2; Journal ID: ISSN 2160-3308
Publisher:
American Physical Society
Research Org:
Univ. of Colorado, Boulder, CO (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Condense Matter Physics; Materials Science
OSTI Identifier:
1356278
Alternate Identifier(s):
OSTI ID: 1424916

Liu, Qihang, and Zunger, Alex. Predicted Realization of Cubic Dirac Fermion in Quasi-One-Dimensional Transition-Metal Monochalcogenides. United States: N. p., 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. doi:10.1103/PhysRevX.7.021019.
Liu, Qihang, and Zunger, Alex. 2017. "Predicted Realization of Cubic Dirac Fermion in Quasi-One-Dimensional Transition-Metal Monochalcogenides". United States. doi: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 = {2017},
month = {5}
}