• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

First-Principles-Calculation Program of Valence-Band Photoemission Spectrum by an Atomic-Limit Model on the basis of FLAPW Method

Research Project

Project/Area Number 18K03550
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 13030:Magnetism, superconductivity and strongly correlated systems-related
Research InstitutionTokyo University of Science

Principal Investigator

Hamada Noriaki  東京理科大学, 理工学部物理学科, 教授 (00126145)

Co-Investigator(Kenkyū-buntansha) 齋藤 智彦  東京理科大学, 理学部第一部応用物理学科, 教授 (30311129)
Project Period (FY) 2018-04-01 – 2021-03-31
Project Status Completed (Fiscal Year 2020)
Budget Amount *help
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2020: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2019: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2018: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Keywords汎用光電子解析プログラム / 光電子分光スペクトル / 原子光イオン化断面積 / 第一原理電子状態計算 / 角度積分光電子スペクトル / 角度分解光電子スペクトル / 部分状態密度 / 原子の光イオン化断面積 / 光電子スペクトル / 硬X線光電子分光(HAXPES) / 硬X線光電子分光 / 角度積分光電子分光スペクトル / 角度分解光電子分光スペクトル
Outline of Final Research Achievements

A set of program codes was developed to calculate the photoelectron differential cross section (PE-DCS) of the valence band by an atomic-limit model on the basis of full-potential linearized augmented-plane-wave method. The photoionization differential cross section (PI-DCS) of each atomic subshell is calculated in high accuracy for the linearly polarized photon up to 10,000 eV. The partial density of states (PDOS) is evaluated for a nearly-neutral atomic sphere. The dependence of the photoemission spectrum on the polarization and the energy of the incident photon has been shown to be helpful to understand the electronic structure of crystal.

Academic Significance and Societal Importance of the Research Achievements

物質の多様な性質は電子状態に依って発現されており、したがって、電子状態を理解することは物質を理解し、さらには、有用な物質を新たに設計し、利用して行く上で不可欠のものである。さまざまな物性測定の中で、光電子分光法は、電子状態を直接観測し、電子状態理論の正しさ、また、不十分さを端的に判定することができるユニークな実験手段である。本研究は、この実験と理論の比較をより高い精度で効率的に行うことが
目的であり、物性研究の基盤をより確かなものにすることに依って、学術的のみならず、人類文化の基礎をより確固としたものするものである。

Report

(4 results)
  • 2020 Annual Research Report   Final Research Report ( PDF )
  • 2019 Research-status Report
  • 2018 Research-status Report
  • Research Products

    (20 results)

All 2020 2019 2018

All Journal Article (5 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 5 results,  Open Access: 2 results) Presentation (15 results) (of which Int'l Joint Research: 5 results,  Invited: 2 results)

  • [Journal Article] Conduction band engineering of Mg2Si by isotropic strain for enhancement of thermoelectric performance: a first-principles study2020

    • Author(s)
      N. Hirayama, Y. Imai, and N. Hamada
    • Journal Title

      Journal of Applied Physics

      Volume: 127 Issue: 20 Pages: 205107-205107

    • DOI

      10.1063/5.0001857

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Magnetism induced by interlayer electrons in the quasi-two-dimensional electride Y2C: Inelastic neutron scattering study2020

    • Author(s)
      Tamatsukuri Hiromu、Murakami Youichi、Kuramoto Yoshio、Sagayama Hajime、Matsuura Masato、Kawakita Yukinobu、Matsuishi Satoru、Washio Yasuhito、Inoshita Takeshi、Hamada Noriaki、Hosono Hideo
    • Journal Title

      Physical Review B

      Volume: 102 Issue: 22

    • DOI

      10.1103/physrevb.102.224406

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Substitutional and interstitial impurity p-type doping of thermoelectric Mg2Si: a theoretical study2019

    • Author(s)
      Hirayama Naomi、Iida Tsutomu、Sakamoto Mariko、Nishio Keishi、Hamada Noriaki
    • Journal Title

      Science and Technology of Advanced Materials

      Volume: 20 Issue: 1 Pages: 160-172

    • DOI

      10.1080/14686996.2019.1580537

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Electronic Structure of a Delafossite Oxide CuAlO2 in Comparison with CuCrO22019

    • Author(s)
      Kenta Takahashi, Ryo Kato, Mario Okawa, Tetsuji Okuda, Akira Yasui, Eiji Ikenaga, Kanta Ono, Noriaki Hamada, and Tomohiko Saitoh
    • Journal Title

      JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

      Volume: 88 Issue: 7 Pages: 074701-074701

    • DOI

      10.7566/jpsj.88.074701

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Topological semimetal phases manifested in transition metal dichalcogenides intercalated with 3d metals2019

    • Author(s)
      Inoshita Takeshi、Hirayama Motoaki、Hamada Noriaki、Hosono Hideo、Murakami Shuichi
    • Journal Title

      Physical Review B

      Volume: 100 Issue: 12 Pages: 121112-121112

    • DOI

      10.1103/physrevb.100.121112

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Presentation] 硬X線光電子分光によるペロブスカイト型コバルト酸化物RCoO3 (R=La, Pr) のスピンクロスオーバーの電子構造への影響の検証2020

    • Author(s)
      江坂典起、中村拓海、金井大輔、大川万里生、芝田悟朗、小林義彦、保井晃、高木康多、浜田典昭、齋藤智彦
    • Organizer
      日本物理学会2020年秋季大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] デラフォサイト型銅酸化物CuCrO2およびCuAlO2の電子構造の比較研究2019

    • Author(s)
      髙橋謙太、加藤諒、大川万里生、奥田哲治、保井晃、池永英司、小野寛太、浜田典昭、齋藤智彦
    • Organizer
      日本物理学会2019年秋季大会
    • Related Report
      2019 Research-status Report
  • [Presentation] 第一原理バンド計算に基づく光電子スペクトル解析プログラムの開発2019

    • Author(s)
      浜田典昭、中村賢、髙橋謙太、齋藤智彦
    • Organizer
      日本物理学会2019年秋季大会
    • Related Report
      2019 Research-status Report
  • [Presentation] Development of program code for the first-priciples photoemission-spectrum calculation2019

    • Author(s)
      Noriaki Hamada, Satoshi Nakamura, Kenta Takahashi, and Tomohiko Saitoh
    • Organizer
      The 22nd Asian Workshop on First-Priciples Electronic Structure Calculation (ASIAN-22)
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] 第一原理光電子スペクトル計算プログラムの開発2019

    • Author(s)
      浜田典昭、中村賢、齋藤智彦
    • Organizer
      スピントロニクス学術研究基盤と連携ネットワーク拠点 Spin Research Network of Japan [SpiN-RNJ] 2019年度(令和元年度)年次報告会
    • Related Report
      2019 Research-status Report
  • [Presentation] 第一原理光電子スペクトル計算プログラムの開発2019

    • Author(s)
      浜田典昭
    • Organizer
      第24回半導体におけるスピン工学の基礎と応用 (PASPS-24)
    • Related Report
      2019 Research-status Report
  • [Presentation] 硬X線光電子分光法(HAXPES)によるLaCoO3の電子構造2019

    • Author(s)
      金井大輔、高柳亮平、大川万里生、小林義彦、保井晃、池永英司、齋藤智彦
    • Organizer
      第32回日本放射光学会年会・放射光科学合同シンポジウム
    • Related Report
      2018 Research-status Report
  • [Presentation] Electronic structure of Pr1-xYxCoO3 showing a unique magnetic state2019

    • Author(s)
      D. Kanai, R. Takayanagi, M. Okawa, Y. Kobayashi, M. Kobayashi, M. Minohara, K. Horiba, H. Kumigashira, A. Yasui, E. Ikenaga, and T. Saitoh
    • Organizer
      The 1st International Workshop on Momentum Microscopy and Spectroscopy for Materials Science
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Electronic structure of LaCoO3 probed by Hard x-ray photoemission spectroscopy2019

    • Author(s)
      D. Kanai, R. Takayanagi, M. Okawa, Y. Kobayashi, A. Yasui, E. Ikenaga, and T. Saitoh
    • Organizer
      The 23rd Hiroshima International Symposium on Synchrotron Radiation
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] 特異な磁性状態を示すLaCoO3の電子構造の研究2019

    • Author(s)
      金井大輔、高柳亮平、大川万里生、小林義彦、保井晃、池永英司、齋藤智彦
    • Organizer
      2018年度量子ビームサイエンスフェスタ・第36回PFシンポジウム
    • Related Report
      2018 Research-status Report
  • [Presentation] La1-xSrxMnO3における価電子帯光電子分光スペクトルの温度・hn依存性2019

    • Author(s)
      大江日南子、中島優世、大川万里生、野田正亮、菱田智子、大林和重、保井晃、池永英司、桑原英樹、齋藤智彦
    • Organizer
      日本物理学会第74回年次大会
    • Related Report
      2018 Research-status Report
  • [Presentation] 共鳴光電子分光法によるPr1-xYxCoO3の電子構造の研究II2018

    • Author(s)
      金井大輔、高柳亮平、中村拓海、大川万里生、小林義彦、小林正起、簑原誠人、堀場弘司、組頭広志、小野寛太、E. F. Schwier、島田賢也、齋藤智彦
    • Organizer
      日本物理学会2018年秋季大会
    • Related Report
      2018 Research-status Report
  • [Presentation] Electronic structure of Pr1-xYxCoO3 probed by photoemission spectroscopy2018

    • Author(s)
      Daisuke Kanai, Ryohei Takayanagi, Mario Okawa, Yoshihiko Kobayashi, Masaki Kobayashi, Masato Minohara, Koji Horiba, Hiroshi Kumigashira, Akira Yasui, Eiji Ikenaga, and Tomohiko Saitoh
    • Organizer
      International Workshop on Trends in Advanced Spectroscopy in Materials Science (TASPEC)
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Spin crossover phenomena in trivalent Co oxides from a viewpoint of electronic structure2018

    • Author(s)
      齋藤智彦
    • Organizer
      第28回日本MRS年次大会
    • Related Report
      2018 Research-status Report
    • Invited
  • [Presentation] Property of highly doped magnetic semiconductor - supercell band-structure-calculation approach -2018

    • Author(s)
      Noriaki Hamada, Akira Masago, Hikari Shinya, Tetsuya Fukushima, and Hiroshi Katayama-Yoshida
    • Organizer
      CSRN-Osaka Annual Workshop 2018
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research / Invited

URL: 

Published: 2018-04-23   Modified: 2022-01-27  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi