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First-principles calculation study of the long-range restructuring of noble-metal surfaces

Research Project

Project/Area Number 20K05333
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 29020:Thin film/surface and interfacial physical properties-related
Research InstitutionNihon University

Principal Investigator

ISHIDA Hiroshi  日本大学, 文理学部, 教授 (60184537)

Project Period (FY) 2020-04-01 – 2023-03-31
Project Status Completed (Fiscal Year 2022)
Budget Amount *help
¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Fiscal Year 2022: ¥390,000 (Direct Cost: ¥300,000、Indirect Cost: ¥90,000)
Fiscal Year 2021: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2020: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Keywords表面再構成 / 第一原理計算 / 半無限結晶表面 / エムベッディッドGreen関数法 / 半無限表面 / エムベディッドGreen関数法 / モアレ構造 / グラフェン / 長周期表面再構成 / 密度汎関数理論 / Green関数法
Outline of Research at the Start

金や白金の(111)および(001)結晶表面が長周期の原子再構成を示すことはよく知られている。本研究では、これら長周期表面の電子状態が理想1×1表面の場合からどのように変化するかを、密度汎関数理論に基づく第一原理計算により解明する。通常、結晶表面の電子構造は10原子層程度の薄膜近似で計算されるため、表面垂直方向の連続エネルギー準位が離散化してしまう。本研究の特色は、表面局在状態や表面共鳴状態の電子状態を正確に記述するため、真に半無限結晶表面の電子構造を計算することである。

Outline of Final Research Achievements

The electronic structure of long-period reconstructed surfaces of noble metals such as a gold(111) surface, was investigated by first-principles density-functional-theory calculations. In doing so, by calculating the electronic structure of truly semi-infinite surfaces using the embedded Green's function method, we were able to obtain important information not accessible with standard periodic-slab surface models. Among them are (i) the mini-bandgap generated in the surface band by the long-period potential and (ii) the energy width of a surface state that becomes a surface resonance due to the back folding of the surface Brillouin zone.

Academic Significance and Societal Importance of the Research Achievements

通常、固体表面の電子構造は、周期薄膜モデルを用いて行われる。この場合、表面垂直方向の電子のエネルギー準位が離散化されてしまうため、ミリeVのオーダーの正確な電子状態を記述することができない。従って貴金属の長周期再構成表面を特徴づける表面共鳴状態のエネルギー幅やミニブリュアン域のゾーン境界に現れるバンドギャップは周期薄膜モデルでは計算できない。本研究では真に半無限結晶表面の電子構造を計算することにより、これら長周期再構成表面の電子構造を正確に計算した。本研究で得られた貴金属再構成表面の電子構造の計算結果は、今後、光電子分光などの実験において重要な手引きになると考える。

Report

(4 results)
  • 2022 Annual Research Report   Final Research Report ( PDF )
  • 2021 Research-status Report
  • 2020 Research-status Report
  • Research Products

    (10 results)

All 2022 2021 2020 Other

All Int'l Joint Research (2 results) Journal Article (5 results) (of which Int'l Joint Research: 2 results,  Peer Reviewed: 5 results,  Open Access: 3 results) Presentation (1 results) (of which Int'l Joint Research: 1 results) Remarks (2 results)

  • [Int'l Joint Research] Forschungszentrum Juelich(ドイツ)

    • Related Report
      2021 Research-status Report
  • [Int'l Joint Research] ユーリッヒ研究センター(ドイツ)

    • Related Report
      2020 Research-status Report
  • [Journal Article] Spin-dependent band-gap formation for the L-gap surface state on the 22x\sqrt{3} reconstructed Au(111) surface2022

    • Author(s)
      H. Ishida
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 34 Issue: 19 Pages: 195002-195002

    • DOI

      10.1088/1361-648x/ac553a

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Transverse transport in two-dimensional relativistic systems with nontrivial spin textures2021

    • Author(s)
      J. Bouaziz, H. Ishida, S. Lounis, and S. Bluegel
    • Journal Title

      Physical Review Letters

      Volume: 126 Issue: 14

    • DOI

      10.1103/physrevlett.126.147203

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] First-principles calculation of the graphene Dirac band on semi-infinite Ir(111)2020

    • Author(s)
      H Ishida, R Arafune, N Takagi
    • Journal Title

      Phys. Rev. B

      Volume: 102 Issue: 19 Pages: 195425-195425

    • DOI

      10.1103/physrevb.102.195425

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Engineering edge-state currents at the interface between narrow ribbons of two-dimensional topological insulators2020

    • Author(s)
      H. Ishida and A. Liebsch
    • Journal Title

      Physical Review Research

      Volume: 2 Issue: 2

    • DOI

      10.1103/physrevresearch.2.023242

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Spin-dependent transient current in transistor-like nanostructures2020

    • Author(s)
      K. Asano, T. Sako, and H. Ishida
    • Journal Title

      Journal of Physics: Condensed Matters

      Volume: 32 Issue: 43 Pages: 435302-435302

    • DOI

      10.1088/1361-648x/aba292

    • Related Report
      2020 Research-status Report
    • Peer Reviewed
  • [Presentation] Decoding of complex magnetic structures from Hall-effect measurements2021

    • Author(s)
      J. Bouaziz, H. Ishida, S. Lounis, and S. Bluegel
    • Organizer
      アメリカ物理学会 March Meeting 2021
    • Related Report
      2020 Research-status Report
    • Int'l Joint Research
  • [Remarks] 最近の研究から

    • URL

      http://zwo.phys.chs.nihon-u.ac.jp/research.html

    • Related Report
      2022 Annual Research Report 2021 Research-status Report
  • [Remarks] 最近の研究から:トポロジカル絶縁体ナノリボンを用いたトランジスター

    • URL

      http://zwo.phys.chs.nihon-u.ac.jp/research.html

    • Related Report
      2020 Research-status Report

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Published: 2020-04-28   Modified: 2024-01-30  

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