High-throughput search for magnetic topological materials using spin-orbit spillage, machine learning, and experiments

Kamal Choudhary, Kevin F. Garrity, Nirmal J. Ghimire, Naween Anand, and Francesca Tavazza
Phys. Rev. B 103, 155131 – Published 16 April 2021
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Abstract

Magnetic topological insulators and semimetals have a variety of properties that make them attractive for applications, including spintronics and quantum computation, but very few high-quality candidate materials are known. In this paper, we use systematic high-throughput density functional theory calculations to identify magnetic topological materials from the ≈40 000 three-dimensional materials in the JARVIS-DFT database. First, we screen materials with net magnetic moment >0.5μB and spin-orbit spillage (SOS) >0.25, resulting in 25 insulating and 564 metallic candidates. The SOS acts as a signature of spin-orbit-induced band-inversion. Then we carry out calculations of Wannier charge centers, Chern numbers, anomalous Hall conductivities, surface band structures, and Fermi surfaces to determine interesting topological characteristics of the screened compounds. We also train machine learning models for predicting the spillages, band gaps, and magnetic moments of new compounds, to further accelerate the screening process. We experimentally synthesize and characterize a few candidate materials to support our theoretical predictions.

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  • Received 5 February 2021
  • Revised 25 March 2021
  • Accepted 29 March 2021

DOI:https://doi.org/10.1103/PhysRevB.103.155131

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Kamal Choudhary1,2,*, Kevin F. Garrity1, Nirmal J. Ghimire3,4, Naween Anand5, and Francesca Tavazza1

  • 1Materials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA
  • 2Theiss Research, La Jolla, California 92037, USA
  • 3Department of Physics and Astronomy, George Mason University, Fairfax, Virginia 22030, USA
  • 4Quantum Science and Engineering Center, George Mason University, Fairfax, Virginia 22030, USA
  • 5Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA

  • *kamal.choudhary@nist.gov

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Issue

Vol. 103, Iss. 15 — 15 April 2021

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