First-principles study of the low-temperature charge density wave phase in the quasi-one-dimensional Weyl chiral compound
Abstract
Using ab initio density functional theory, we study herein the lattice phase transition of quasi-one-dimensional (TaSe4)2I. In the undistorted state, the strongly anisotropic semimetal band structure presents two nonequivalent Weyl points. In previous efforts, two possible Ta-tetramerization patterns were proposed to be associated with the low-temperature structure. Our phonon calculations indicate that the orthorhombic F222 CDW-I phase is the most likely ground state for this quasi-one-dimensional system. In addition, the monoclinic C2 CDW-II phase may also be stable according to the phonon dispersion spectrum. Since these two phases have very similar energies in our density functional theory calculations, both these Ta-tetramerization distortions likely compete or coexist at low temperatures. The semimetal-to-insulator transition is induced by a Fermi-surface-driven instability that supports the Peierls scenario, which affects the Weyl physics developed above TCDW. Furthermore, the spin-orbit coupling generates Rashba-like band splittings in the insulating charge density wave phases.
- Authors:
-
[1];
[1];
[2];
[3];
- Univ. of Tennessee, Knoxville, TN (United States); Southeast Univ., Nanjing (China)
- Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Southeast Univ., Nanjing (China)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Natural Science Foundation of China (NSFC); China Scholarship Council (CSC); Scientific Research Foundation of Graduate School of Southeast University
- OSTI Identifier:
- 1619008
- Grant/Contract Number:
- AC05-00OR22725; 11834002; 11674055; YBPY1826
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 101; Journal Issue: 17; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE
Citation Formats
Zhang, Yang, Lin, Ling-Fang, Moreo, Adriana, Dong, Shuai, and Dagotto, Elbio. First-principles study of the low-temperature charge density wave phase in the quasi-one-dimensional Weyl chiral compound (TaSe4)2I. United States: N. p., 2020.
Web. doi:10.1103/PhysRevB.101.174106.
Zhang, Yang, Lin, Ling-Fang, Moreo, Adriana, Dong, Shuai, & Dagotto, Elbio. First-principles study of the low-temperature charge density wave phase in the quasi-one-dimensional Weyl chiral compound (TaSe4)2I. United States. https://doi.org/10.1103/PhysRevB.101.174106
Zhang, Yang, Lin, Ling-Fang, Moreo, Adriana, Dong, Shuai, and Dagotto, Elbio. Wed .
"First-principles study of the low-temperature charge density wave phase in the quasi-one-dimensional Weyl chiral compound (TaSe4)2I". United States. https://doi.org/10.1103/PhysRevB.101.174106. https://www.osti.gov/servlets/purl/1619008.
@article{osti_1619008,
title = {First-principles study of the low-temperature charge density wave phase in the quasi-one-dimensional Weyl chiral compound (TaSe4)2I},
author = {Zhang, Yang and Lin, Ling-Fang and Moreo, Adriana and Dong, Shuai and Dagotto, Elbio},
abstractNote = {Using ab initio density functional theory, we study herein the lattice phase transition of quasi-one-dimensional (TaSe4)2I. In the undistorted state, the strongly anisotropic semimetal band structure presents two nonequivalent Weyl points. In previous efforts, two possible Ta-tetramerization patterns were proposed to be associated with the low-temperature structure. Our phonon calculations indicate that the orthorhombic F222 CDW-I phase is the most likely ground state for this quasi-one-dimensional system. In addition, the monoclinic C2 CDW-II phase may also be stable according to the phonon dispersion spectrum. Since these two phases have very similar energies in our density functional theory calculations, both these Ta-tetramerization distortions likely compete or coexist at low temperatures. The semimetal-to-insulator transition is induced by a Fermi-surface-driven instability that supports the Peierls scenario, which affects the Weyl physics developed above TCDW. Furthermore, the spin-orbit coupling generates Rashba-like band splittings in the insulating charge density wave phases.},
doi = {10.1103/PhysRevB.101.174106},
journal = {Physical Review B},
number = 17,
volume = 101,
place = {United States},
year = {Wed May 13 00:00:00 EDT 2020},
month = {Wed May 13 00:00:00 EDT 2020}
}
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