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Development and application of a new method for calculating spin and angle resolved photoelectron spectroscopy

Research Project

Project/Area Number 19K05262
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 InstitutionOchanomizu University

Principal Investigator

Kobayashi Katsuyoshi  お茶の水女子大学, 基幹研究院, 教授 (80221969)

Project Period (FY) 2019-04-01 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
Fiscal Year 2022: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2021: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2020: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2019: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Keywords光電子分光 / 理論 / 第一原理計算 / 原子層 / 遷移金属ダイカルコゲナイド / 角度分解光電子分光 / バンドの折り返し / 終状態 / 時間分解光電子分光 / 計算物理学 / 表面物理
Outline of Research at the Start

本研究では、スピンおよび角度分解光電子分光(SARPES)の新たな計算法の開発とその応用を行う。SARPESは、固体表面の電子状態をスピンの情報も含めて詳細に調べることのできる実験方法であり、現在それを用いた研究が盛んに行われている。また、その計算方法については古くから研究されてきた。本研究では、従来の方法とは異なる新たな方法を開発し、それを最近盛んに研究が行われている表面系の計算に応用して新たな物理現象を理論的に探求する。

Outline of Final Research Achievements

We developed a new computational method for photoelectron spectroscopy, applied it to bismuth surfaces, and obtained results that are in good agreement with experiments. In particular, we devised a new method to construct the time-reversed LEED states used in photoelectron spectroscopy calculations based on the calculation results of the electronic states of repeated slab structures that are often used in first-principles calculations, and performed actual calculations. We also conducted a theoretical research on increasing the spin polarizability of photoelectrons, and investigated the structure, conditions, and methods for increasing the polarizability. Furthermore, calculations were made for thin films of magnetic transition metal dichalcogenides, and the monolayer structure was determined by comparison with photoelectron spectroscopy experiments.

Academic Significance and Societal Importance of the Research Achievements

光電子分光のこれまでには無い計算方法を新たに開発したことは、専門分野における学術的意義がある。特に、従来広く用いられている方法は、計算方法が複雑で、新たにプログラムを作成するためには多くの労力が必要であった。本研究の方法は、現在用いられている第一原理計算の結果を利用し、それにわずかに手を加えるプログラムを作成するだけで光電子分光の計算ができるため、この分野の多くの研究者にとって有益であると思われる。

Report

(6 results)
  • 2023 Annual Research Report   Final Research Report ( PDF )
  • 2022 Research-status Report
  • 2021 Research-status Report
  • 2020 Research-status Report
  • 2019 Research-status Report
  • Research Products

    (10 results)

All 2023 2022 2021 2020 2019

All Journal Article (3 results) (of which Peer Reviewed: 3 results) Presentation (7 results) (of which Int'l Joint Research: 4 results)

  • [Journal Article] Formation of monolayer V5Se8 from multilayer VSe2 films via V- and Se-desorption2022

    • Author(s)
      Sumida Kazuki、Kusaka Shotaro、Takeda Yukiharu、Kobayashi Katsuyoshi、Hirahara Toru
    • Journal Title

      Physical Review B

      Volume: 106 Issue: 19 Pages: 195421-195421

    • DOI

      10.1103/physrevb.106.195421

    • Related Report
      2022 Research-status Report
    • Peer Reviewed
  • [Journal Article] Short-range magnetic interaction in a monolayer 1T-VSe<sub>2</sub> film revealed by element-specific x-ray magnetic circular dichroism2022

    • Author(s)
      Sumida Kazuki、Takeda Yukiharu、Kusaka Shotaro、Kobayashi Katsuyoshi、Hirahara Toru
    • Journal Title

      Physical Review Materials

      Volume: 6 Issue: 1 Pages: 014006-014006

    • DOI

      10.1103/physrevmaterials.6.014006

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [Journal Article] Method of forming time-reversed LEED states from repeated-slab calculations2020

    • Author(s)
      Kobayashi Katsuyoshi
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 32 Issue: 49 Pages: 495002-495002

    • DOI

      10.1088/1361-648x/abb444

    • Related Report
      2020 Research-status Report
    • Peer Reviewed
  • [Presentation] Theoretical Study on Magnetic Structures of V5Se8 Thin Films2023

    • Author(s)
      Katsuyoshi Kobayashi, Kazuki Sumida, and Toru Hirahara
    • Organizer
      36th European Conference on Surface Science
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theoretical Calculation of Magnetic Structures of V5Se8 Thin Films2022

    • Author(s)
      Katsuyoshii Kobayashi, Kazuki Sumida, Toru Hirahara
    • Organizer
      The 22nd International Vacuum Congress
    • Related Report
      2022 Research-status Report
    • Int'l Joint Research
  • [Presentation] 膜厚および成長条件に依存したVSe2薄膜の電子状態2022

    • Author(s)
      角田一樹、日下翔太郎、竹田幸治、小林功佳、平原徹
    • Organizer
      日本物理学会
    • Related Report
      2021 Research-status Report
  • [Presentation] 単層V5Se8の磁気構造の計算2022

    • Author(s)
      小林功佳、角田一樹、平原徹
    • Organizer
      日本物理学会
    • Related Report
      2021 Research-status Report
  • [Presentation] 軟X線磁気円二色性で探る単層VSe2薄膜の磁性2021

    • Author(s)
      角田一樹、竹田幸治、日下翔太郎、小林功佳、平原徹
    • Organizer
      日本物理学会
    • Related Report
      2021 Research-status Report
  • [Presentation] Short-range ferromagnetic interaction in a monolayer VSe2 film revealed by element-specific x-ray magnetic circular dichroism2021

    • Author(s)
      Kazuki Sumida, Yukiharu Takeda, Shotaro Kusaka, Katsuyoshi Kobayashi, Toru Hirahara
    • Organizer
      The 9th International Symposium on Surface Science
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] Construction of inverse LEED states using results of repeated slab calculations2019

    • Author(s)
      Katsuyoshi Kobayashi
    • Organizer
      21st International Vacuum Congress
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research

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Published: 2019-04-18   Modified: 2025-01-30  

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