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A charge-density-wave topological semimetal

Nature Physics volume 17, pages 381–387 (2021)Cite this article

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Abstract

Topological physics and strong electron–electron correlations in quantum materials are typically studied independently. However, there have been rapid recent developments in quantum materials in which topological phase transitions emerge when the single-particle band structure is modified by strong interactions. Here we demonstrate that the room-temperature phase of (TaSe4)2I is a Weyl semimetal with 24 pairs of Weyl nodes. Owing to its quasi-one-dimensional structure, (TaSe4)2I also hosts an established charge-density wave instability just below room temperature. We show that the charge-density wave in (TaSe4)2I couples the bulk Weyl points and opens a bandgap. The correlation-driven topological phase transition in (TaSe4)2I provides a route towards observing condensed-matter realizations of axion electrodynamics in the gapped regime, topological chiral response effects in the semimetallic phase, and represents an avenue for exploring the interplay of correlations and topology in a solid-state material.

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Fig. 1: Crystal structure, 3D bulk and 2D surface Brillouin zones and electronic structure of (TaSe4)2I.
Fig. 2: The distribution of FSWPs in the first bulk BZ.
Fig. 3: The surface states of (TaSe4)2I terminated in the experimentally favoured35 (110) direction, (001) direction and (100) direction.
Fig. 4: XRD data for the CDW phase of (TaSe4)2I.
Fig. 5: The (001) projection of the bulk Fermi surface of (TaSe4)2I and the electronic susceptibility calculated from first principles.

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Data availability

The source data for all of the figures in this work are available at https://dataverse.harvard.edu/dataset.xhtml?persistentId=doi:10.7910/DVN/FSRRE4. All other data supporting the findings of this study are available from the corresponding authors upon reasonable request.

Code availability

The source code for the calculations performed in this work is available from the corresponding authors upon reasonable request.

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Acknowledgements

We thank B. Bradlyn, K. Franke, Y. Hu and J. C. Y. Teo for helpful discussions. The first-principles calculations of the electronic structure, electronic susceptibility and quasiparticle interference patterns of (TaSe4)2I were supported by DOE grant no. DE-SC0016239. B.J.W. and B.A.B. were additionally supported by NSF EAGER grant no. DMR 1643312, NSF-MRSEC grants nos. DMR-2011750 and DMR-142051, Simons Investigator grant no. 404513, ONR grants nos. N00014-14-1-0330 and N00014-20-1-2303, the BSF Israel US Foundation grant no. 2018226, the Packard Foundation, the Schmidt Fund for Innovative Research and a Guggenheim Fellowship from the John Simon Guggenheim Memorial Foundation. Z.W. was supported by the National Natural Science Foundation of China (grant no. 11974395), the Strategic Priority Research Program of the Chinese Academy of Sciences (CAS; grant no. XDB33000000), the Center for Materials Genome, and the CAS Pioneer Hundred Talents Program. H.L.M. acknowledges financial support from DFG through the priority program SPP1666 (Topological Insulators). Technical support by F. Weiss is gratefully acknowledged. H.L.M. thanks the staff of the ESRF for their hospitality during his stay in Grenoble, and additionally acknowledges helpful interactions with G. Castro, J. Rubio-Zuazo, K. Mohseni and R. Felici during experiments performed at the ESRF. W.S., Y.S., Y.Z. and C.F. were supported by ERC Advanced grant no. 291472 ‘Idea Heusler’, ERC Advanced grant no. 742068–TOPMAT and Deutsche Forschungsgemeinschaft DFG under SFB 1143. W.S. additionally acknowledges support from the Shanghai high-repetition-rate XFEL and extreme light facility (SHINE). Y.Q. acknowledges support by the National Natural Science Foundation of China (grant nos. U1932217 and 11974246). Some of the calculations were carried out at the HPC Platform of ShanghaiTech University Library and Information Services and at the School of Physical Science and Technology.

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Author notes

  1. These authors contributed equally: Wujun Shi, Benjamin J. Wieder, Holger L. Meyerheim.

Authors and Affiliations

  1. Max Planck Institute for Chemical Physics of Solids, Dresden, Germany

    Wujun Shi, Yan Sun, Yang Zhang & Claudia Felser

  2. School of Physical Science and Technology, ShanghaiTech University, Shanghai, China

    Wujun Shi, Yanpeng Qi & Yulin Chen

  3. Department of Physics, Princeton University, Princeton, NJ, USA

    Benjamin J. Wieder & B. Andrei Bernevig

  4. Max Planck Institute of Microstructure Physics, Halle (Saale), Germany

    Holger L. Meyerheim, Jagannath Jena, Peter Werner & Stuart Parkin

  5. Leibniz Institute for Solid State and Materials Research, Dresden, Germany

    Yang Zhang & Klaus Koepernik

  6. Department of Physics, University of Oxford, Oxford, UK

    Yiwei Li & Yulin Chen

  7. State Key Laboratory of Low Dimensional Quantum Physics, Department of Physics and Collaborative Innovation Center of Quantum Matter, Tsinghua University, Beijing, China

    Lei Shen, Lexian Yang & Yulin Chen

  8. Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences, Beijing, China

    Zhijun Wang

  9. University of Chinese Academy of Sciences, Beijing, China

    Zhijun Wang

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Contributions

This project was conceived by Z.W. and B.A.B. The Weyl semimetal phase of (TaSe4)2I was discovered by W.S., Z.W., C.F. and B.A.B. The first-principles calculations of the high-temperature electronic structure and electronic susceptibility of (TaSe4)2I were performed by W.S., Y.Z., Y.S. and Z.W. The quasiparticle interference patterns of the surface Fermi arcs were computed by B.J.W., W.S. and Z.W. The FPLO package and the Wannier function interface for first-principles calculations were written by K.K. The theoretical analysis was performed by B.J.W., Z.W. and B.A.B. The single-crystal bulk samples were synthesized by Y.Q. The XRD experiments were performed by H.L.M., J.J., P.W. and S.P. The ARPES experiments were performed by Y.L., L.S., L.Y. and Y.C. The manuscript was written by B.J.W., W.S., H.L.M., Z.W. and B.A.B., with help from all authors.

Corresponding authors

Correspondence to B. Andrei Bernevig or Zhijun Wang.

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Peer review information Nature Physics thanks Emil Bergholtz, Congjun Wu and the other, anonymous, reviewer(s) for their contribution to the peer review of this work.

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Supplementary Information

Supplementary Discussion A–I, Figs. 1–16 and Tables 1 and 2.

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Shi, W., Wieder, B.J., Meyerheim, H.L. et al. A charge-density-wave topological semimetal. Nat. Phys. 17, 381–387 (2021). https://doi.org/10.1038/s41567-020-01104-z

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