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Theoretical investigation for the possibility of poly-exciton phase in 3-dim electron-hole gas(Fostering Joint International Research)

Research Project

Project/Area Number 16KK0097
Research Category

Fund for the Promotion of Joint International Research (Fostering Joint International Research)

Allocation TypeMulti-year Fund
Research Field Condensed matter physics I
Research InstitutionJapan Advanced Institute of Science and Technology

Principal Investigator

Maezono Ryo  北陸先端科学技術大学院大学, 先端科学技術研究科, 教授 (40354146)

Project Period (FY) 2017 – 2020
Project Status Completed (Fiscal Year 2020)
Budget Amount *help
¥13,260,000 (Direct Cost: ¥10,200,000、Indirect Cost: ¥3,060,000)
Keywords計算物理 / ハイパフォーマンス・コンピューティング / 物性理論 / 量子エレクトロニクス / 光物性
Outline of Final Research Achievements

To elucidate numerically and theoretically the exciton properties as the foundation of nano-photonics functionality, we studied layered materials including transition metal compounds by using quantum Monte Carlo electronic structure calculations. Global phase diagram of exciton phases has been investigated so that we can understand how the diversity of exciton phases (gas-/molecular-/crystal-phase) arises depending on the environments such as density/effective mass/dimensionality/particle statistics. As a direct result of the project, two co-authored papers are published achieving Top5% and Top10% citations, respectively. As a result of active efforts to setup the visits by the students from Japan during the project period, further accerelation of the international collaborations related to quantum Monte Carlo electronic structure calculations has been achieved, which is the central methodology used in the present research project.

Academic Significance and Societal Importance of the Research Achievements

電子と正孔からなる系は、半導体技術や触媒化学、光化学分野など、長く人類が機能性を引き出す対象として取り組んできた系である。歴史的には、発見的開拓に主導され、個別に研究が進んできたテーマであるが、本研究では改めて、電子正孔系として理論的に模式化した上で、電子正孔系に更なる未知の物性相が存在しうるかどうかを網羅的に探索し、その出現可能性を明らかにした。新規相それぞれに呼応して、未踏利用技術の可能性が拡がっていると言える。本研究で明らかとなった出現域(電子密度などの実現条件)を狙った物質合成なども始まっており、あたらしい機能性を引き出す光応答デバイスの実現可能性に繋がる学術的・社会的意義を持つ。

Report

(2 results)
  • 2020 Annual Research Report   Final Research Report ( PDF )
  • Research Products

    (29 results)

All 2021 2020 2018 Other

All Int'l Joint Research (1 results) Journal Article (18 results) (of which Int'l Joint Research: 11 results,  Peer Reviewed: 18 results,  Open Access: 18 results) Presentation (6 results) (of which Int'l Joint Research: 1 results,  Invited: 6 results) Book (3 results) Remarks (1 results)

  • [Int'l Joint Research] ランカスター大学(英国)2018

    • Related Report
      2020 Annual Research Report
  • [Journal Article] Intrinsic carbon-doping induced synthesis of oxygen vacancies-mediated TiO2 nanocrystals: Enhanced photocatalytic NO removal performance and mechanism2021

    • Author(s)
      Gu Zhanyong、Cui Zhitao、Wang Zijing、Sinkou Qin Ken、Asakura Yusuke、Hasegawa Takuya、Hongo Kenta、Maezono Ryo、Yin Shu
    • Journal Title

      Journal of Catalysis

      Volume: 393 Pages: 179-189

    • DOI

      10.1016/j.jcat.2020.11.025

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Synthesis, Electronic Structure, and Physical Properties of Layered Oxypnictides Sr2ScCrAsO3 and Ba3Sc2Cr2As2O52021

    • Author(s)
      Pavan Kumar Naik Sugali、Iwasa Yuki、Kuramochi Kenta、Ichihara Yoshihisa、Kishio Kohji、Hongo Kenta、Maezono Ryo、Nishio Taichiro、Ogino Hiraku
    • Journal Title

      Inorganic Chemistry

      Volume: 60 Issue: 3 Pages: 1930-1936

    • DOI

      10.1021/acs.inorgchem.0c03404

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Exploring Heat-Shielding Nanoparticle-Based Materials via First-Principles Calculations and Transfer Learning2021

    • Author(s)
      Yoshida Tomohiro、Maezono Ryo、Hongo Kenta
    • Journal Title

      ACS Applied Nano Materials

      Volume: 4 Issue: 2 Pages: 1932-1939

    • DOI

      10.1021/acsanm.0c03298

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] GaN bandgap bias caused by semi-core treatment in pseudopotentials analyzed by the diffusion Monte Carlo method2021

    • Author(s)
      Nikaido Yutaka、Ichibha Tom、Nakano Kousuke、Hongo Kenta、Maezono Ryo
    • Journal Title

      AIP Advances

      Volume: 11 Issue: 2 Pages: 025225-025225

    • DOI

      10.1063/5.0035047

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Insights into the Mechanical and Electrical Properties of a Metal?Phosphorene Interface: An Ab Initio Study with a Wide Range of Metals2021

    • Author(s)
      Ghaffar Abdul、Ganeriwala Mohit D.、Hongo Kenta、Maezono Ryo、Mohapatra Nihar R.
    • Journal Title

      ACS Omega

      Volume: 6 Issue: 11 Pages: 7795-7803

    • DOI

      10.1021/acsomega.0c06255

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations2021

    • Author(s)
      Nakano Kousuke、Morresi Tommaso、Casula Michele、Maezono Ryo、Sorella Sandro
    • Journal Title

      Physical Review B

      Volume: 103 Issue: 12

    • DOI

      10.1103/physrevb.103.l121110

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] A quantum annealing approach to ionic diffusion in solids2021

    • Author(s)
      Utimula Keishu、Ichibha Tom、Prayogo Genki I.、Hongo Kenta、Nakano Kousuke、Maezono Ryo
    • Journal Title

      Scientific Reports

      Volume: 11 Issue: 1

    • DOI

      10.1038/s41598-021-86274-3

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Stochastic Estimations of the Total Number of Classes for a Clustering having Extremely Large Samples to be Included in the Clustering Engine2021

    • Author(s)
      Utimula Keishu、Prayogo Genki I.、Nakano Kousuke、Hongo Kenta、Maezono Ryo
    • Journal Title

      Advanced Theory and Simulations

      Volume: - Issue: 5

    • DOI

      10.1002/adts.202000301

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Electrochemical Properties and Crystal Structure of Li+/H+ Cation-exchanged LiNiO22020

    • Author(s)
      T. Toma、 R. Maezono、 K. Hongo
    • Journal Title

      ACS Appl. Energy Mater.

      Volume: - Issue: 4 Pages: 4078-4087

    • DOI

      10.1021/acsaem.0c00602

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Speeding up the ab initio diffusion Monte Carlo by a smart lattice regularization2020

    • Author(s)
      K. Nakano、 R. Maezono、 S. Sorella
    • Journal Title

      Phys. Rev. B

      Volume: 101 Issue: 15

    • DOI

      10.1103/physrevb.101.155106

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Synergy of Binary Substitutions for Improving the Cycle Performance in LiNiO2 Revealed by Ab Initio Materials Informatics2020

    • Author(s)
      Yoshida Tomohiro、Maezono Ryo、Hongo Kenta
    • Journal Title

      ACS Omega

      Volume: 5 Issue: 22 Pages: 13403-13408

    • DOI

      10.1021/acsomega.0c01649

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Machine‐Learning Clustering Technique Applied to Powder X‐Ray Diffraction Patterns to Distinguish Compositions of ThMn12‐Type Alloys2020

    • Author(s)
      Utimula Keishu、Hunkao Rutchapon、Yano Masao、Kimoto Hiroyuki、Hongo Kenta、Kawaguchi Shogo、Suwanna Sujin、Maezono Ryo
    • Journal Title

      Advanced Theory and Simulations

      Volume: 3 Issue: 7 Pages: 2000039-2000039

    • DOI

      10.1002/adts.202000039

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Boron phosphide as a p-type transparent conductor: Optical absorption and transport through electron-phonon coupling2020

    • Author(s)
      Ha Viet-Anh、Karasulu Bora、Maezono Ryo、Brunin Guillaume、Varley Joel Basile、Rignanese Gian-Marco、Monserrat Bartomeu、Hautier Geoffroy
    • Journal Title

      Physical Review Materials

      Volume: 4 Issue: 6

    • DOI

      10.1103/physrevmaterials.4.065401

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] New layered perovskite family built from [CeTa2O7]- layers: coloring mechanism from unique multi-transitions2020

    • Author(s)
      Hasegawa Takuya、Shigee Atsushi、Nishiwaki Yoshinori、Nagasako Makoto、Hanindriyo Adie Tri、Hongo Kenta、Maezono Ryo、Ueda Tadaharu、Yin Shu
    • Journal Title

      Chemical Communications

      Volume: 56 Issue: 61 Pages: 8591-8594

    • DOI

      10.1039/d0cc03466e

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Intrinsic electronic defect states of anatase using density functional theory2020

    • Author(s)
      Raghav Abhishek、Tri Hanindriyo Adie、Utimula Keishu、Abbasnejad Mohaddeseh、Maezono Ryo、Panda Emila
    • Journal Title

      Computational Materials Science

      Volume: 184 Pages: 109925-109925

    • DOI

      10.1016/j.commatsci.2020.109925

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Octahedral morphology of NiO with (111) facet synthesized from the transformation of NiOHCl for the NOx detection and degradation: experiment and DFT calculation2020

    • Author(s)
      Hermawan Angga、Hanindriyo Adie Tri、Ramadhan Erland Rachmad、Asakura Yusuke、Hasegawa Takuya、Hongo Kenta、Inada Miki、Maezono Ryo、Yin Shu
    • Journal Title

      Inorganic Chemistry Frontiers

      Volume: 7 Issue: 18 Pages: 3431-3442

    • DOI

      10.1039/d0qi00682c

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Ab Initio Evaluation of Complexation Energies for Cyclodextrin-Drug Inclusion Complexes2020

    • Author(s)
      Oqmhula Kenji、Hongo Kenta、Maezono Ryo、Ichibha Tom
    • Journal Title

      ACS Omega

      Volume: 5 Issue: 31 Pages: 19371-19376

    • DOI

      10.1021/acsomega.0c01059

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Carbon vacancies and hydroxyls in graphitic carbon nitride: Promoted photocatalytic NO removal activity and mechanism2020

    • Author(s)
      Gu Zhanyong、Cui Zhitao、Wang Zijing、Qin Ken Sinkou、Asakura Yusuke、Hasegawa Takuya、Tsukuda Satoshi、Hongo Kenta、Maezono Ryo、Yin Shu
    • Journal Title

      Applied Catalysis B: Environmental

      Volume: 279 Pages: 119376-119376

    • DOI

      10.1016/j.apcatb.2020.119376

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Presentation] やってみて理解したシミュレーション協働教育2021

    • Author(s)
      前園涼
    • Organizer
      第34期CAMMフォーラム本例会(社団法人 企業研究会)
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] マテリアルズ・インフォマティクスの事例2021

    • Author(s)
      前園涼
    • Organizer
      科研費新学術領域「複合アニオン化合物の創製と新機能」Webセミナー
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算を用いて物性量を推定する仕組み2021

    • Author(s)
      前園涼
    • Organizer
      日本セラミックス協会2021年会基礎セミナー
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 第一原理量子モンテカルロ法を用いた量子多体系の研究2020

    • Author(s)
      前園涼
    • Organizer
      東京大学物性研究所短期研究会「量子多体計算と第一原理計算の新展開」
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Materials Informatics for high-thermal conductivity in polymers2020

    • Author(s)
      R. Maezono
    • Organizer
      The 7th International Symposium for Green-Innovation Polymers (GRIP2020)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 材料系シミュレーションにおける自作クラスタの活用2020

    • Author(s)
      前園涼
    • Organizer
      オープンCAE・FrontISTR合同シンポジウム
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Book] マテリアルズ・インフォマティクス開発事例最前線 第3編第4節 (伊藤聡・監修)2021

    • Author(s)
      本郷 研太、室野 隆博、前園 涼
    • Total Pages
      284
    • Publisher
      NTS出版
    • ISBN
      9784860437084
    • Related Report
      2020 Annual Research Report
  • [Book] 複合アニオン化合物の科学 第5章 (陰山 洋、荻野 拓、長谷川 哲也編)2021

    • Author(s)
      前園 涼、本郷 研太、桑原 彰秀、越智 正之
    • Total Pages
      264
    • Publisher
      丸善出版
    • ISBN
      9784621306109
    • Related Report
      2020 Annual Research Report
  • [Book] 動かして理解する第一原理電子状態計算2020

    • Author(s)
      前園 涼、市場 友宏
    • Total Pages
      208
    • Publisher
      森北出版
    • ISBN
      9784627170315
    • Related Report
      2020 Annual Research Report
  • [Remarks] 北陸先端科学技術大学院大学先端科学技術研究科前園研究室ホームページ

    • URL

      http://www.jaist.ac.jp/is/labs/maezono-lab/homepage2019/index.html#

    • Related Report
      2020 Annual Research Report

URL: 

Published: 2017-03-15   Modified: 2022-01-27  

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