First-principles calculation of thermoelectric effect and spin-orbit coupling coefficients of incommensurate van der Waals heterostructures

• Project Area: Science of 2.5 Dimensional Materials: Paradigm Shift of Materials Science Toward Future Social Innovation
• Project/Area Number: 22H05452
• Research Category: Grant-in-Aid for Transformative Research Areas (A)
• Allocation Type: Single-year Grants
• Review Section: Transformative Research Areas, Section (II)
• Research Institution: Kanazawa University
• Principal Investigator: 石井 史之 金沢大学, ナノマテリアル研究所, 教授 (20432122)
• Project Period (FY): 2022-06-16 – 2024-03-31
• Project Status: Completed (Fiscal Year 2023)
• Budget Amount: ¥6,760,000 (Direct Cost: ¥5,200,000、Indirect Cost: ¥1,560,000); Fiscal Year 2023: ¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000); Fiscal Year 2022: ¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000)
• Keywords: 第一原理計算 / 層状物質 / 異常ホール効果 / 異常ネルンスト効果 / 磁性体 / van Hove 特異点 / ファンデルワールスヘテロ構造 / バンドアンフォールディング法 / バンド構造 / 熱電効果 / スピン軌道相互作用 / 第一原理電子状態計算 / ファンデルワールス

Outline of Research at the Start

弱い相互作用（ファンデルワールス相互作用）で結合した二次元物質はその配置を自由に制御できる。本研究では，異なる周期性をもった二種の二次元物質からなるファンデルワールスヘテロ構造に注目し，系統的に構造を変化させた系について，量子力学に基づいたコンピュータシミュレーション（電子状態計算）を実施し，熱を電気に変える熱電デバイスや，省電力なスピントロニクスデバイスへの応用が可能な新しい物質の探索をおこなう。

Outline of Annual Research Achievements

二次元物質からなる有限サイズのファンデルワールスヘテロ構造に注目し，第一原理電子状態計算を実施し，デバイスへの応用が可能な新しい物質の探索を試みている。今年度の研究実績は主に次の点である。

プロジェクト以前に報告した Nature 581, 53-57 (2020)およびPhys. Rev. B 102, 205128(2020)で，異常ネルンスト効果において，電子状態における運動量空間での縮退点が連なったノーダルラインの重要性，特にその停留点(ノーダルラインの寄与するDOSのvan Hove特異点)が重要であることを明らかにしていた。今年度の研究では，二次元系であるカゴメ格子のカイラル磁性模型について，ノーダルラインが存在しなくても，状態密度のvan Hove特異点が前述の異常ネルンスト効果のみならず，ゼーベック効果の増大にも重要な役割を果たすことを明らかにした。これらの成果をK. Shibata, N. Yamaguchi, H. Sawahata, and F. Ishii, J. Phys. Soc. Jpn. 92, 124704 (2023)として出版した。論文はJ. Phys. Soc. Jpn.におけるトップダウンロード論文（Top 20 Most Downloaded Articles）としてJ. Phys. Soc. Jpn.公式ページにて紹介された（最高2位（2023/11)). また，上記以外の関連する層状物質の電子状態・輸送特性に関する研究を実施し，日本物理学会、応用物理学会、イタリア・トリエステにおけるツイストロニクスの国際会議，イギリス・ラフバラーにおける磁性の会議等で成果発表を実施した。

研究期間全体の成果は(i)異常ホール効果を効率的に計算する手法等の開発，(ii)磁性層状物質における熱電効果が増大するメカニズムを明らかにしたこと，である。

Research Progress Status

令和5年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

令和5年度が最終年度であるため、記入しない。

Research Products

• [Journal Article] Solid-state 2H NMR investigation of molecular motion in proton-conducting polyacrylic acid/imidazole composites (2024)
  • Author(s): Mizuno Motohiro、Hosoe Nanaka、Kurihara Takuya、Shigeta Yasuhiro、Amemori Shogo、Yamaguchi Naoya、Ishii Fumiyuki
  • Journal Title: Interactions Volume: 245 Issue: 1 Pages: 33-33
  • DOI: 10.1007/s10751-024-01867-4
  • Peer Reviewed / Open Access
• [Journal Article] First-principles study of anomalous Nernst effect in Cr-doped Bi2Se3 (2024)
  • Author(s): R. Syariati, V. Saraswati, H. Sawahata, N. Yamaguchi, and F. Ishii
  • Journal Title: Japanese Journal of Applied Physics Volume: 63 Issue: 1 Pages: 01SP26-01SP26
  • DOI: 10.35848/1347-4065/acfe17
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Structural and physical properties of proton-conducting polyacrylic acid/alginic acid/1,2,4- Triazole composite membranes (2023)
  • Author(s): Watanabe Ryota、Kurihara Takuya、Shigeta Yasuhiro、Amemori Shogo、Yamaguchi Naoya、Ishii Fumiyuki、Ida Tomonori、Mizuno Motohiro
  • Journal Title: Solid State Ionics Volume: 399 Pages: 116299-116299
  • DOI: 10.1016/j.ssi.2023.116299
  • Peer Reviewed
• [Journal Article] Thermoelectric Effect in Kagome Lattice Enhanced at Van Hove Singularities (2023)
  • Author(s): K. Shibata, N. Yamaguchi, H. Sawahata, and F. Ishii
  • Journal Title: Journal of the Physical Society of Japan Volume: 92 Issue: 12 Pages: 124704-124704
  • DOI: 10.7566/jpsj.92.124704
  • Peer Reviewed / Open Access
• [Journal Article] First-principles calculation of anomalous Hall and Nernst conductivity by local Berry phase (2023)
  • Author(s): H. Sawahata, N. Yamaguchi, S. Minami, and F. Ishii
  • Journal Title: Physical Review B Volume: 107 Issue: 2 Pages: 024404-024404
  • DOI: 10.1103/physrevb.107.024404
  • Peer Reviewed
• [Journal Article] First-principles study of anomalous Hall effect and anomalous Nernst effect in Fe2Si (2023)
  • Author(s): T. Tominaga N. Yamaguchi, H. Sawahata, and F. Ishii
  • Journal Title: Japanese Journal of Applied Physics Volume: 62 Issue: SD Pages: SD1019-SD1019
  • DOI: 10.35848/1347-4065/acaca6
  • Peer Reviewed / Open Access
• [Journal Article] Persistent spin helix on a diamond surface (2023)
  • Author(s): H.P. Kadarisman, N. Yamaguchi, and F. Ishii
  • Journal Title: Applied Physics Express Volume: 16 Issue: 2 Pages: 023001-023001
  • DOI: 10.35848/1882-0786/acb486
  • Peer Reviewed / Open Access
• [Journal Article] Seebeck-induced anomalous Nernst effect in van der Waals MnBi2Te4 layers (2023)
  • Author(s): Y. Morishima, N. Yamaguchi, H. Sawahata, and F. Ishii
  • Journal Title: Applied Physics Express Volume: 16 Issue: 4 Pages: 043003-043003
  • DOI: 10.35848/1882-0786/accacc
  • Peer Reviewed / Open Access
• [Journal Article] Prediction of wide-gap topological insulating phase in metastable BiTeI (2023)
  • Author(s): Y. Zhang, N. Yamaguchi, H. Sawahata, and F. Ishii
  • Journal Title: Applied Physics Express Volume: 16 Issue: 5 Pages: 053002-053002
  • DOI: 10.35848/1882-0786/acccd3
  • Peer Reviewed / Open Access
• [Presentation] First-Principles Calculation of Surface Anomalous Nernst Effect in Antiferromagnet (2024)
  • Author(s): Yume Morishima, Naoya Yamaguchi, Fumiyuki Ishii
  • Organizer: Magnetism 2024, Loughborough University, United Kingdom
  • Int'l Joint Research
• [Presentation] First-Principles Study of Band Structure in Twisted Bilayer Graphene Flake using Band Unfolding Method (2024)
  • Author(s): Wardah Amalia, Naoya Yamaguchi, Fumiyuki Ishii
  • Organizer: Workshop on Twistronics and Moire Materials: Bridging Theory and Experiments, ICTP, Italy
  • Int'l Joint Research
• [Presentation] 強束縛密度行列を用いたベリー位相及び電気分極の第一原理計算 (2024)
  • Author(s): 山口直也、石井史之
  • Organizer: 日本物理学会2024年春季大会
• [Presentation] 2次元層状物質の量子輸送計算におけるスピン軌道相互作用の影響 (2024)
  • Author(s): 井上仁、山口直也、石井史之
  • Organizer: 日本物理学会2025年春季大会
• [Presentation] First-principles study of persistent spin helix on OH-terminated diamond, Si, and Ge surfaces (2024)
  • Author(s): Hana Pratiwi Kadarisman, Naoya Yamaguchi, Fumiyuki Ishii
  • Organizer: APS March Meeting 2024
  • Int'l Joint Research
• [Presentation] micro-focused ARPES study of electronic structure in Janus monolayer transition metal dichalcogenides (2024)
  • Author(s): S. Akatsuka, M. Sakano, H. Nakajo, T. Kato, N. Yamaguchi, F. Ishii, T. Yamamoto, N. Mitsuishi, K. Watanabe, T. Taniguchi, M.Kitamura, K. Horiba, K. Sugawara, S. Souma, T. Sato, H. Kumigashira, Y. Seo, S. Masubuchi, T. Machida, K. Ishizaka
  • Organizer: APS March Meeting 2025
  • Int'l Joint Research
• [Presentation] First-Principles Study on Proton Transfer in Poly(acrylic acid)-Triazole Molecules (2024)
  • Author(s): Khusnul Yakin, Naoya Yamaguchi, Motohiro Mizuno, Fumiyuki Ishii
  • Organizer: The 18th Asian Conference on Solid State Ionics (ACSSI-2024)
  • Int'l Joint Research
• [Presentation] First-principles study of the van der Waals ZnO layers (2024)
  • Author(s): Nadia Maharani Chadiza, Hana Pratiwi Kadarisman, Naoya Yamaguchi, and Fumiyuki Ishii
  • Organizer: JAIST International Symposium on Nano-Materials for Novel Devices, Kanazawa, Japan
  • Int'l Joint Research
• [Presentation] A first-principles study of hydrogen and oxygen adsorption in mercury iodide HgI2 monolayer (2024)
  • Author(s): Sulthan W. A. Wisesa, Rifky Syariati, Naoya Yamaguchi, Fumiyuki Ishii
  • Organizer: JAIST International Symposium on Nano-Materials for Novel Devices, Kanazawa, Japan
  • Int'l Joint Research
• [Presentation] First-principles study on bulk photovoltaic effect in topological insulator phase of halide perovskites (2024)
  • Author(s): Yedija Yusua Sibuea Teweng, Naoya Yamaguchi, Fumiyuki Ishii
  • Organizer: JAIST International Symposium on Nano-Materials for Novel Devices, Kanazawa, Japan
  • Int'l Joint Research
• [Presentation] First-Principles Study of Spin-Splitting and Electric Dipole Moment in Two-Dimensional Janus WSSe and Related Materials (2023)
  • Author(s): Salsabila Amanda Putri, Naoya Yamaguchi, M. Adhib Ulil Absor, Rifky Syariati, Fumiyuki Ishii
  • Organizer: MRM2023/IUMRS-ICA2023, Kyoto, Japan
  • Int'l Joint Research
• [Presentation] Thermoelectric Properties of Polymorph CaGe2 -First Principles Study (2023)
  • Author(s): Ahmad Al Ghiffari, Rifky Syariati, Fumiyuki Ishii
  • Organizer: MRM2023/IUMRS-ICA2024, Kyoto, Japan
  • Int'l Joint Research
• [Presentation] ペロブスカイトCsPbX3(X=Cl, Br, I)表面の第一原理計算 (2023)
  • Author(s): 三浦昌平, 山口直也, 石井史之
  • Organizer: 第37回分子シミュレーション討論会
• [Presentation] First-principles study of surface anomalous Hall effect in van der Waals antiferromagnets (2023)
  • Author(s): Yume Morishima, Naoya Yamaguchi, Fumiyuki Ishii
  • Organizer: The 11th Pacific Rim International Conference on Advanced Materials and Processing (PRICM11), Jeju, Korea
  • Int'l Joint Research
• [Presentation] Data-driven computational design of high-performance thermoelectrics in topological materials (2023)
  • Author(s): Fumiyuki Ishii
  • Organizer: The 10th Asian Physics Symposium 2023, Bandung, Indonesia
  • Int'l Joint Research / Invited
• [Presentation] First-principles calculation of bulk photovoltaic effect in ferroelectric topological insulator phase of halide perovskite (2023)
  • Author(s): Yedija Yusua Sibuea Teweng, Naoya Yamaguchi, Fumiyuki Ishii
  • Organizer: 2023年第84回秋季学術講演会
• [Presentation] First-principles study of anomalous valley Hall effect in WTe2/CrI3 van der Waals heterostructures (2023)
  • Author(s): Syifa FauziaHariyanti Putri, Naoya Yamuguchi, Fumiyuki Ishii
  • Organizer: 023年第84回秋季学術講演会
• [Presentation] FIRST-PRINCIPLES STUDY ON MECHANISM OF PROTON TRANSFER AT POLY(ACRYLIC-ACID)-TRIAZOLE (2023)
  • Author(s): Khusnul Yakin, Naoya Yamaguchi, Motohiro Mizuno, and Fumiyuki Ishii
  • Organizer: The 26th IUPAC International Conference of Chemical Thermodynamics (ICCT-2023)
  • Int'l Joint Research
• [Presentation] Study of Electronic Structure of Incommensurate Twisted Graphene Flakes using Band Unfolding Method (2023)
  • Author(s): Wardah Amalia, Naoya Yamaguchi, Fumiyuki Ishii
  • Organizer: Materials Today Conference 2023
  • Int'l Joint Research
• [Presentation] Emergence of the persistent spin helix on diamond (111) surface with OH termination (2023)
  • Author(s): Hana Pratiwi Kadarisman, Naoya Yamaguchi, Fumiyuki Ishii
  • Organizer: Materials Today Conference 2023
  • Int'l Joint Research
• [Presentation] First-principles study of the energy band alignment at the diamond/Al2O3 interface (2023)
  • Author(s): Yaotang Zhang, Naoya Yamaguchi, Xufang Zhang, Norio Tokuda, Fumiyuki Ishii
  • Organizer: The 9th International Symposium on Organic and Inorganic Electronic Materials and Related Nanotechnologies (EM-NANO2023)
  • Int'l Joint Research
• [Presentation] First-principles calculation of strain effect induced topological phase transition in halide perovskite CsPbI3 (2023)
  • Author(s): Yedija Yusua Sibuea Teweng, Naoya Yamaguchi, Fumiyuki Ishii
  • Organizer: The 9th International Symposium on Organic and Inorganic Electronic Materials and Related Nanotechnologies (EM-NANO2023)
  • Int'l Joint Research
• [Presentation] First-principles study of spin-valley splitting in WTe2/CrI3 2D van der Waals heterostructures (2023)
  • Author(s): Syifa Fauzia Hariyanti Putri, Rifky Syariati, Naoya Yamaguchi, Fumiyuki Ishii
  • Organizer: The 9th International Symposium on Organic and Inorganic Electronic Materials and Related Nanotechnologies (EM-NANO2024)
  • Int'l Joint Research
• [Presentation] First-principles study of anomalous Nernst effect in Cr-doped Bi2Se3 (2023)
  • Author(s): Vierta Saraswati, Rifky Syariati, Naoya Yamaguchi, Fumiyuki Ishii
  • Organizer: The 9th International Symposium on Organic and Inorganic Electronic Materials and Related Nanotechnologies (EM-NANO2023)
  • Int'l Joint Research
• [Presentation] LCPAO法における一様電場下第一原理計算手法の開発とスピンテクスチャへの応用 (2023)
  • Author(s): 山口直也、石井史之
  • Organizer: 物性研究所スパコン共同利用・CCMS合同研究会「計算の時代における物性科学」
• [Presentation] 磁性半導体MnBi2Te4超薄膜における横型熱電効果の第一原理計算 (2023)
  • Author(s): 盛島 夢、山口 直也、澤端 日華瑠、石井 史之
  • Organizer: 第７０回 応用物理学会春季学術講演会
• [Presentation] First-principles calculation of the persistent spin helix on an OH-terminated diamond surface (2023)
  • Author(s): Hana Pratiwi Kadarisman、Naoya Yamaguchi、Fumiyuki Ishii
  • Organizer: 第７０回 応用物理学会春季学術講演会
• [Presentation] First-principles calculation of anomalous Hall and Nernst conductivity by local Berry phase (2023)
  • Author(s): Hikaru Sawahata, Naoya Yamaguchi, Susumu Minamia, and Fumiyuki Ishii
  • Organizer: 21st International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods
• [Presentation] High-throughput computational screening of 2D materials for transverse thermoelectrics (2023)
  • Author(s): Rifky Syariati, Hikaru Sawahata, Susumu Minami, Naoya Yamaguchi, Fumiyuki Ishii
  • Organizer: APS March Meeting 2023
• [Presentation] First-principles Study of Topological Thermoelectrics (2022)
  • Author(s): 石井 史之
  • Organizer: ConQuest 2022
  • Int'l Joint Research / Invited
• [Presentation] First-principles Berry phase approach to magnetic systems (2022)
  • Author(s): 石井 史之
  • Organizer: IBSPCS-APCTP International Workshop Computational Approaches to Magnetic Systems (CAMS-2022)
  • Int'l Joint Research / Invited
• [Presentation] 3層MnBi2Te4における異常ネルンスト効果の第一原理的研究 (2022)
  • Author(s): 盛島夢, 山口直也, 柴田海輝, 澤端日華瑠, 石井史之
  • Organizer: 日本物理学会2022年秋季大会
• [Presentation] (MnBi2Te4)m(Bi2Te3)n系における熱電効果およびアクシオン項の第一原理計算 (2022)
  • Author(s): 柴田海輝, 盛島夢, 澤端日華瑠, 山口直也, 石渡弘治, 石井史之
  • Organizer: 日本物理学会2022年秋季大会
• [Presentation] First-principles study of topological phase transition in strained CsPbI3 (2022)
  • Author(s): Yedija Yusua Sibuea Teweng, 山口直也, 石井史之
  • Organizer: 日本物理学会2022年秋季大会
• [Presentation] バンドアンフォールディング法によるグラフェンナノフレークの電子状態の第一原理解析 (2022)
  • Author(s): 山口直也, Sefty Yunitasari, 石井史之
  • Organizer: 日本物理学会2022年秋季大会
• [Presentation] First-Principles Study of Spin-Splitting in PbS/Ag(111) (2022)
  • Author(s): Juhri Hendrawan, Rifky Syariati, Naoya Yamaguchi, Fumiyuki Ishii
  • Organizer: 日本物理学会2022年秋季大会