Large intrinsic spin Hall conductivity in orthorhombic tungsten

Takahiro Ishikawa, Ryosuke Akashi, Kotaro Kubo, Yuta Toga, Koji Inukai, Itti Rittaporn, Masamitsu Hayashi, and Shinji Tsuneyuki
Phys. Rev. Materials 7, 026202 – Published 15 February 2023

Abstract

In this paper, we explored metastable phases showing large intrinsic spin Hall conductivity (SHC) in bulk tungsten (W) using a crystal structure search scheme based on an evolutionary algorithm (EA) and first-principles calculations. W has been known to have the most stable phase with the body-centered-cubic (bcc) structure (αW) and the metastable phase with a cubic Pm3¯n structure (βW), the latter of which shows larger SHC in βW. Through the EA search, we obtained 15 metastable structures in addition to αW and βW and found that orthorhombic Fddd and Cmcm structures show larger SHC at the Fermi level. The Fddd structure is formed by adding a fourfold helical distortion along the [110] direction to bcc and the Cmcm structure is obtained by further distortion of Fddd. Although the energies are higher by about 300 meV/atom than that of bcc, the SHC values at the Fermi level are 1710 (/e)(Ωcm)1 for Fddd and 1573 (/e)(Ωcm)1 for Cmcm, which are almost twice as large as that of αW and exceed 1455 (/e)(Ωcm)1 calculated for βW.

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  • Received 28 October 2022
  • Accepted 18 January 2023

DOI:https://doi.org/10.1103/PhysRevMaterials.7.026202

©2023 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Takahiro Ishikawa1,*, Ryosuke Akashi1,2, Kotaro Kubo3, Yuta Toga3, Koji Inukai3, Itti Rittaporn3, Masamitsu Hayashi1, and Shinji Tsuneyuki1

  • 1Department of Physics, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan
  • 2National Institutes for Quantum Science and Technology, 2-10 Ookayama, Meguro-ku, Tokyo 152-0033, Japan
  • 3JSR Corporation, RD Technology and Digital Transformation Center, 1-9-2 Higashi-Shinbashi, Minato-ku, Tokyo 105-8640, Japan

  • *takahiro.ishikawa@phys.s.u-tokyo.ac.jp

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Vol. 7, Iss. 2 — February 2023

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