First-principles understanding of topological material properties and materials design

• Project Area: Frontiers of materials science spun from topology
• Project/Area Number: 18H04227
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Research Institution: Osaka University
• Principal Investigator: 山内 邦彦 大阪大学, 産業科学研究所, 助教 (00602278)
• Project Period (FY): 2018-04-01 – 2020-03-31
• Project Status: Completed (Fiscal Year 2019)
• Budget Amount: ¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000); Fiscal Year 2019: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000); Fiscal Year 2018: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
• Keywords: トポロジカル物質 / 第一原理計算 / 第一原理電子状態計算 / 物質設計

Outline of Annual Research Achievements

本研究は、B01「トポロジーと対称性」実験班と連携し、角度分解光電子分光(ARPES)で得られたトポロジカル物質の電子構造を解明することを目的として、様々な物質の第一原理電子状態計算を遂行した。研究は予定通りに完遂し、2019年度はトポロジカル物質と超伝導物質との近接効果を調べるため、TlBiSe2上にPb原子層を蒸着した薄膜について実験と共同研究を行い、マヨラナ粒子の発現可能性について議論し、その成果をNature Communications誌に発表した。また、ディラック半金属ZrGeSeのノーダルラインやHfTe2の電子状態の次元性について実験班と共同研究を行い、それぞれ成果をPhysical Review Materials誌、および、Physical Review B誌に発表した。一方で、実験に先駆けた理論先行の新物質設計を進めた。イタリアの理論グループ（Silvia Picozzi教授）との共同研究で、強誘電性を示すスピネル化合物GaMo4S8において新しいスキルミオン相を予測し、成果をPhysical Review B誌に発表した 。阪大博士学生Vu氏およびD01公募班の鈴木通人氏（東北大）との共同研究で、ノンコリニア反強磁性を示すアンチペロブスカイト化合物Mn3PtNにおいて巨大な異常ホール効果を予測し、成果をPhysical Review B誌に発表した 。さらに、マルチフェロイック（反強磁性および焦電性を同時に示す）物質BiCoO3におけるラシュバ効果を予測し、その結果をPhysical Review B誌に発表した。反強磁性体におけるラシュバ効果はほとんど前例がなく、今後この分野の研究が活発になることが期待できる。

Research Progress Status

令和元年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

令和元年度が最終年度であるため、記入しない。

Research Products

• [Int'l Joint Research] CNR-SPIN(イタリア)
• [Int'l Joint Research] CNR-SPIN, UOS L'Aquila(イタリア)
• [Journal Article] Conversion of a conventional superconductor into a topological superconductor by topological proximity effect (2020)
  • Author(s): Trang C. X.、Shimamura N.、Nakayama K.、Souma S.、Sugawara K.、Watanabe I.、Yamauchi K.、Oguchi T.、Segawa K.、Takahashi T.、Ando Yoichi、Sato T.
  • Journal Title: Nature Communications Volume: 11 Issue: 1 Pages: 1-6
  • DOI: 10.1038/s41467-019-13946-0
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Bulk Rashba effect in multiferroics: A theoretical prediction for BiCoO3 Kunihiko Yamauchi (2019)
  • Author(s): Kunihiko Yamauchi, Paolo Barone, and Silvia Picozzi
  • Journal Title: Physical Review B Volume: 100 Issue: 24 Pages: 245115-245115
  • DOI: 10.1103/physrevb.100.245115
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Dimensionality reduction and band quantization induced by potassium intercalation in 1T-HfTe2 (2019)
  • Author(s): Nakata Y.、Sugawara K.、Chainani A.、Yamauchi K.、Nakayama K.、Souma S.、Chuang P.-Y.、Cheng C.-M.、Oguchi T.、Ueno K.、Takahashi T.、Sato T.
  • Journal Title: Physical Review Materials Volume: 3 Issue: 7 Pages: 1-6
  • DOI: 10.1103/physrevmaterials.3.071001
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Evidence for bulk nodal loops and universality of Dirac-node arc surface states in ZrGeXc (Xc=S, Se, Te) (2019)
  • Author(s): Nakamura Takechika、Souma Seigo、Wang Zhiwei、Yamauchi Kunihiko、Takane Daichi、Oinuma Hikaru、Nakayama Kosuke、Horiba Koji、Kumigashira Hiroshi、Oguchi Tamio、Takahashi Takashi、Ando Yoichi、Sato Takafumi
  • Journal Title: Physical Review B Volume: 99 Issue: 24 Pages: 1-11
  • DOI: 10.1103/physrevb.99.245105
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Topology analysis for anomalous Hall effect in the noncollinear antiferromagnetic states of Mn3AN (A = Ni, Cu, Zn, Ga, Ge, Pd, In, Sn, Ir, Pt) (2019)
  • Author(s): Huyen Vu Thi Ngoc、Suzuki Michi-To、Yamauchi Kunihiko、Oguchi Tamio
  • Journal Title: Physical Review B Volume: 100 Issue: 9
  • DOI: 10.1103/physrevb.100.094426
  • Peer Reviewed
• [Journal Article] Possible emergence of a skyrmion phase in ferroelectric GaMo4S8 (2019)
  • Author(s): Hui-Min Zhang, Jun Chen, Paolo Barone, Kunihiko Yamauchi, Shuai Dong, and Silvia Picozzi
  • Journal Title: Physical Review B Volume: 99 Issue: 21
  • DOI: 10.1103/physrevb.99.214427
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Ultrathin Bismuth Film on 1T-TaS2: Structural Transition and Charge-Density-Wave Proximity Effect (2018)
  • Author(s): Yamada Keiko、Souma Seigo、Yamauchi Kunihiko、Shimamura Natsumi、Sugawara Katsuaki、Trang Chi Xuan、Oguchi Tamio、Ueno Keiji、Takahashi Takashi、Sato Takafumi
  • Journal Title: Nano Letters Volume: 18 Issue: 5 Pages: 3235-3240
  • DOI: 10.1021/acs.nanolett.8b01003
  • Peer Reviewed
• [Journal Article] Ultrathin Bismuth Film on High-Temperature Cuprate Superconductor Bi2Sr2CaCu2O8+δ as a Candidate of a Topological Superconductor (2018)
  • Author(s): Shimamura Natsumi、Sugawara Katsuaki、Sucharitakul Sukrit、Souma Seigo、Iwaya Katsuya、Nakayama Kosuke、Trang Chi Xuan、Yamauchi Kunihiko、Oguchi Tamio、Kudo Kazutaka、Noji Takashi、Koike Yoji、Takahashi Takashi、Hanaguri Tetsuo、Sato Takafumi
  • Journal Title: ACS Nano Volume: 12 Issue: 11 Pages: 10977-10983
  • DOI: 10.1021/acsnano.8b04869
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Magnetic structural unit with convex geometry: A building block hosting an exchange-striction-driven magnetoelectric coupling (2018)
  • Author(s): Kenta Kimura, Yasuyuki Kato, Kunihiko Yamauchi, Atsushi Miyake, Masashi Tokunaga, Akira Matsuo, Koichi Kindo, Mitsuru Akaki, Masayuki Hagiwara, Shojiro Kimura, Masayuki Toyoda, Yukitoshi Motome, and Tsuyoshi Kimura
  • Journal Title: Phys. Rev. Mater. Volume: 2 Issue: 10 Pages: 104415-104415
  • DOI: 10.1103/physrevmaterials.2.104415
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Magnetodielectric detection of magnetic quadrupole order in Ba(TiO)Cu4(PO4)4 with Cu4O12 square cupolas (2016)
  • Author(s): K. Kimura, P. Babkevich, M. Sera, M. Toyoda, K. Yamauchi, G. S. Tucker, J. Martius, T. Fennell, P. Manuel, D. D. Khalyavin, R. D. Johnson, T. Nakano, Y. Nozue, H. M. Ronnow, T. Kimura
  • Journal Title: Nat. Commun. Volume: 7 Issue: 1 Pages: 130391-7
  • DOI: 10.1038/ncomms13039
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Presentation] First-Principles Design of Functional Topological Multilayers (2019)
  • Author(s): K. Yamauchi, T. Kosaka, S. Souma, T. Sato, and T. Oguchi
  • Organizer: TMS2019|第4回「トポロジーが紡ぐ物質科学のフロンティア」領域研究会
• [Presentation] First-Principles Study on Multiferroic Transition-Metal Oxides (2018)
  • Author(s): Kunihiko Yamauchi
  • Organizer: 5th International Conference of Asian Union of Magnetics Societies (IcAUMS 2018)
  • Int'l Joint Research / Invited