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Simultaneous optimization of crystal and magnetic structures: Applications to topological magnetic electrides

Research Project

Project/Area Number 22KJ1151
Project/Area Number (Other) 22J23068 (2022)
Research Category

Grant-in-Aid for JSPS Fellows

Allocation TypeMulti-year Fund (2023)
Single-year Grants (2022)
Section国内
Review Section Basic Section 13030:Magnetism, superconductivity and strongly correlated systems-related
Research InstitutionThe University of Tokyo

Principal Investigator

YU Tonghua  東京大学, 工学系研究科, 特別研究員(DC1)

Project Period (FY) 2023-03-08 – 2025-03-31
Project Status Granted (Fiscal Year 2023)
Budget Amount *help
¥2,500,000 (Direct Cost: ¥2,500,000)
Fiscal Year 2024: ¥800,000 (Direct Cost: ¥800,000)
Fiscal Year 2023: ¥800,000 (Direct Cost: ¥800,000)
Fiscal Year 2022: ¥900,000 (Direct Cost: ¥900,000)
KeywordsElectrides / Topological phases / Majorana Fermions / Half-Heuslers / Weyl semimetals / Topological materials / Magnetism / Molecular crystals / Ab initio calculations
Outline of Research at the Start

This research aims to deepen our fundamental understanding of unique properties of electrides, a distinct family of materials where some electrons reside at interstitial space, and meanwhile implement electrides as a testbed for novel theories and methods, through which we hope to advance our predictive capability of this kind of notable materials.

Outline of Annual Research Achievements

We mainly worked on the topological electronic properties of half-Heuslers with first-principles calculations, as well as in collaboration with experiments. Half-Heuslers go under the family of electrides owing to the vacancy site per unit cell.
1. We investigated the topological boundary states at the half-Heusler interfaces. In contrast to bare surface, we uncovered that the topological interfacial states are free from dangling bonds, and show higher flexibility of tuning. We found a quantum anomalous Hall state at the GdNiSb/LuPtBi interface, which was shown to support chiral Majorana modes due to the superconductivity of LuPtBi. This work paves the avenue for topological superconductivity at the half-Heusler interfaces.
2. We studied the colossal magnetoresistance (CMR) in half-Heuslers RAuSn (R, rare earth) in collaboration with experimentalists. For the experimentally observed CMR, we calculated the electronic band structure, revealing the Lifshitz transition (emergence of Weyl points) in RAuSn as the external magnetic field is applied. On top of that, we found that the CMR could be attributed to the spin-momentum locking generated by these field-induced Weyl points, as shown by the calculated Berry curvature and spin-resolved Fermi surfaces.

Current Status of Research Progress
Current Status of Research Progress

2: Research has progressed on the whole more than it was originally planned.

Reason

The research on the topological and magnetic properties of electrides has advanced as expected, with a primary focus on half-Heusler systems. We have identified the potential of topological half-Heuslers as platforms for chiral Majorana modes, which could be instrumental in the development of topological quantum computations. A manuscript on these findings is under preparation. In addition, we have studied the field-induced Weyl points in the half-Heusler compound HoAuSn and their role in the phenomenon of giant negative magnetoresistance. Our work on additional half-Heusler compounds in this series is ongoing, in collaboration with experimental research teams. We look forward to obtaining more significant results in the near future.

Strategy for Future Research Activity

We will investigate the superconductivity of electrides, specifically focusing on the role of interstitial electrons. Some electrides exhibit superconductivity, particularly under pressure, yet the contribution of interstitial electrons to this phenomenon remains unclear. We aim to explore this using first-principles calculations.
Additionally, we will study the colossal negative magnetoresistance in half-Heuslers RAuSn (R: rare earth), expanding our research beyond R=Ho to uncover the universal mechanisms at play. This investigation will be conducted in collaboration with experimentalists.

Report

(2 results)
  • 2023 Research-status Report
  • 2022 Annual Research Report
  • Research Products

    (10 results)

All 2024 2023 2022

All Journal Article (4 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 4 results,  Open Access: 2 results) Presentation (6 results) (of which Int'l Joint Research: 6 results)

  • [Journal Article] Colossal negative magnetoresistance in field-induced Weyl semimetal of magnetic half-Heusler compound2023

    • Author(s)
      Ueda Kentaro、Yu Tonghua、Hirayama Motoaki、Kurokawa Ryo、Nakajima Taro、Saito Hiraku、Kriener Markus、Hoshino Manabu、Hashizume Daisuke、Arima Taka-hisa、Arita Ryotaro、Tokura Yoshinori
    • Journal Title

      Nature Communications

      Volume: 14 Issue: 1 Pages: 1-8

    • DOI

      10.1038/s41467-023-41982-4

    • URL

      https://pure.teikyo.jp/en/publications/f676b5f1-a613-4477-9a88-5892320cf403

    • Related Report
      2023 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Real-Space Observation of Ripple-Induced Symmetry Crossover in Ultrathin MnPS<sub>3</sub>2023

    • Author(s)
      Wang Ziqian、Gao Meng、Yu Tonghua、Zhou Siyuan、Xu Mingquan、Hirayama Motoaki、Arita Ryotaro、Shiomi Yuki、Zhou Wu、Ogawa Naoki
    • Journal Title

      ACS Nano

      Volume: 17 Issue: 3 Pages: 1916-1924

    • DOI

      10.1021/acsnano.2c04995

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Interstitial‐Electron‐Induced Topological Molecular Crystals2022

    • Author(s)
      Yu Tonghua、Arita Ryotaro、Hirayama Motoaki
    • Journal Title

      Advanced Physics Research

      Volume: 2 Issue: 3 Pages: 2200041-2200041

    • DOI

      10.1002/apxr.202200041

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Efficient hydrogen evolution reaction due to topological polarization2022

    • Author(s)
      Jiang Ming-Chun、Guo Guang-Yu、Hirayama Motoaki、Yu Tonghua、Nomoto Takuya、Arita Ryotaro
    • Journal Title

      Physical Review B

      Volume: 106 Issue: 16 Pages: 165120-165120

    • DOI

      10.1103/physrevb.106.165120

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Presentation] Topological interface states of magnetic half-Heusler materials2024

    • Author(s)
      T. Yu, R. Arita, M. Hirayama
    • Organizer
      International Symposium on Quantum Electronics
    • Related Report
      2023 Research-status Report
    • Int'l Joint Research
  • [Presentation] Topological interface states of magnetic half-Heusler materials2024

    • Author(s)
      T. Yu, R. Arita, M. Hirayama
    • Organizer
      CEMS Symposium on Emergent Quantum Materials 2024
    • Related Report
      2023 Research-status Report
    • Int'l Joint Research
  • [Presentation] Interstitial-electron-induced topological molecular crystals: Topological Zintl compounds K4Ba2[SnBi4] and the related family2023

    • Author(s)
      T. Yu, R. Arita, M. Hirayama
    • Organizer
      Conference of Condensed Matter Physics 2023
    • Related Report
      2023 Research-status Report
    • Int'l Joint Research
  • [Presentation] Interstitial anionic electrons in correlated transition metal compounds2023

    • Author(s)
      TY, R. Arita, M. Hirayama
    • Organizer
      APS March Meeting 2023
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Relativistic topological molecular crystals2022

    • Author(s)
      TY, R. Arita, M. Hirayama
    • Organizer
      29th International Conference on Low Temperature Physics
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Interstitial-electron-induced topological molecular crystals2022

    • Author(s)
      TY, R. Arita, M. Hirayama
    • Organizer
      Novel Quantum States in Condensed Matter 2022
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research

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Published: 2022-04-28   Modified: 2024-12-25  

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