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High-throughput calculations of magnetic topological materials

Author

Listed:
  • Yuanfeng Xu

    (Max Planck Institute of Microstructure Physics)

  • Luis Elcoro

    (University of the Basque Country UPV/EHU)

  • Zhi-Da Song

    (Princeton University)

  • Benjamin J. Wieder

    (Princeton University
    Massachusetts Institute of Technology
    Northeastern University)

  • M. G. Vergniory

    (Donostia International Physics Center
    IKERBASQUE, Basque Foundation for Science)

  • Nicolas Regnault

    (Princeton University
    Laboratoire de Physique de l’École normale supérieure, ENS, Université PSL, CNRS, Sorbonne Université, Université Paris-Diderot, Sorbonne Paris Cité)

  • Yulin Chen

    (ShanghaiTech University
    ShanghaiTech Laboratory for Topological Physics
    University of Oxford
    Tsinghua University)

  • Claudia Felser

    (Max Planck Institute for Chemical Physics of Solids
    Harvard University)

  • B. Andrei Bernevig

    (Max Planck Institute of Microstructure Physics
    Princeton University
    Freie Universität Berlin)

Abstract

The discoveries of intrinsically magnetic topological materials, including semimetals with a large anomalous Hall effect and axion insulators1–3, have directed fundamental research in solid-state materials. Topological quantum chemistry4 has enabled the understanding of and the search for paramagnetic topological materials5,6. Using magnetic topological indices obtained from magnetic topological quantum chemistry (MTQC)7, here we perform a high-throughput search for magnetic topological materials based on first-principles calculations. We use as our starting point the Magnetic Materials Database on the Bilbao Crystallographic Server, which contains more than 549 magnetic compounds with magnetic structures deduced from neutron-scattering experiments, and identify 130 enforced semimetals (for which the band crossings are implied by symmetry eigenvalues), and topological insulators. For each compound, we perform complete electronic structure calculations, which include complete topological phase diagrams using different values of the Hubbard potential. Using a custom code to find the magnetic co-representations of all bands in all magnetic space groups, we generate data to be fed into the algorithm of MTQC to determine the topology of each magnetic material. Several of these materials display previously unknown topological phases, including symmetry-indicated magnetic semimetals, three-dimensional anomalous Hall insulators and higher-order magnetic semimetals. We analyse topological trends in the materials under varying interactions: 60 per cent of the 130 topological materials have topologies sensitive to interactions, and the others have stable topologies under varying interactions. We provide a materials database for future experimental studies and open-source code for diagnosing topologies of magnetic materials.

Suggested Citation

  • Yuanfeng Xu & Luis Elcoro & Zhi-Da Song & Benjamin J. Wieder & M. G. Vergniory & Nicolas Regnault & Yulin Chen & Claudia Felser & B. Andrei Bernevig, 2020. "High-throughput calculations of magnetic topological materials," Nature, Nature, vol. 586(7831), pages 702-707, October.
  • Handle: RePEc:nat:nature:v:586:y:2020:i:7831:d:10.1038_s41586-020-2837-0
    DOI: 10.1038/s41586-020-2837-0
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    Citations

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    Cited by:

    1. A. Honma & D. Takane & S. Souma & K. Yamauchi & Y. Wang & K. Nakayama & K. Sugawara & M. Kitamura & K. Horiba & H. Kumigashira & K. Tanaka & T. K. Kim & C. Cacho & T. Oguchi & T. Takahashi & Yoichi An, 2023. "Antiferromagnetic topological insulator with selectively gapped Dirac cones," Nature Communications, Nature, vol. 14(1), pages 1-8, December.
    2. Erjian Cheng & Limin Yan & Xianbiao Shi & Rui Lou & Alexander Fedorov & Mahdi Behnami & Jian Yuan & Pengtao Yang & Bosen Wang & Jin-Guang Cheng & Yuanji Xu & Yang Xu & Wei Xia & Nikolai Pavlovskii & D, 2024. "Tunable positions of Weyl nodes via magnetism and pressure in the ferromagnetic Weyl semimetal CeAlSi," Nature Communications, Nature, vol. 15(1), pages 1-10, December.
    3. Zhao, Jingyuan & Feng, Xuning & Wang, Junbin & Lian, Yubo & Ouyang, Minggao & Burke, Andrew F., 2023. "Battery fault diagnosis and failure prognosis for electric vehicles using spatio-temporal transformer networks," Applied Energy, Elsevier, vol. 352(C).
    4. Kuan-Sen Lin & Giandomenico Palumbo & Zhaopeng Guo & Yoonseok Hwang & Jeremy Blackburn & Daniel P. Shoemaker & Fahad Mahmood & Zhijun Wang & Gregory A. Fiete & Benjamin J. Wieder & Barry Bradlyn, 2024. "Spin-resolved topology and partial axion angles in three-dimensional insulators," Nature Communications, Nature, vol. 15(1), pages 1-17, December.
    5. Jiabin Yu & Rui-Xing Zhang & Zhi-Da Song, 2021. "Dynamical symmetry indicators for Floquet crystals," Nature Communications, Nature, vol. 12(1), pages 1-11, December.
    6. Han Wu & Lei Chen & Paul Malinowski & Bo Gyu Jang & Qinwen Deng & Kirsty Scott & Jianwei Huang & Jacob P. C. Ruff & Yu He & Xiang Chen & Chaowei Hu & Ziqin Yue & Ji Seop Oh & Xiaokun Teng & Yucheng Gu, 2024. "Reversible non-volatile electronic switching in a near-room-temperature van der Waals ferromagnet," Nature Communications, Nature, vol. 15(1), pages 1-11, December.

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