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The possibility of poly-exciton in electron hole systems

Research Project

Project/Area Number 26287063
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypePartial Multi-year Fund
Section一般
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, 准教授 (40354146)

Project Period (FY) 2014-04-01 – 2017-03-31
Project Status Completed (Fiscal Year 2016)
Budget Amount *help
¥8,190,000 (Direct Cost: ¥6,300,000、Indirect Cost: ¥1,890,000)
Fiscal Year 2016: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2015: ¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2014: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Keywordsポリ励起子 / 拡散モンテカルロ / 電子相関 / 電子正孔ガス / 間接遷移型半導体 / トリオン / モンテカルロ
Outline of Final Research Achievements

Phase diagrams of electron-hole systems are investigated by using diffusion Monte Carlo method. The system is modelled by the effective inter-particle interactions with tunable parameters for the Coulombic screenings and the mass ratio between electrons and holes. A phase diagram is evaluated as a function of the screening strength (representing electronic correlation effect) and the mass ratio (quantum dynamics of nuclei). It may describe how much stable when an exciton is bound by a donor impurity in semiconductors. As well as the work on electron-hole models, we worked on real materials, such as layered pnictides, to estimate realistic parameters for the ratio and screening effects. On the investigations, we found the lattice instability through its phonon properties and made an successful explanation of the experimental facts under intensive debates about the origin of the instability.

Report

(4 results)
  • 2016 Annual Research Report   Final Research Report ( PDF )
  • 2015 Annual Research Report
  • 2014 Annual Research Report
  • Research Products

    (29 results)

All 2017 2016 2015 2014

All Journal Article (8 results) (of which Int'l Joint Research: 5 results,  Peer Reviewed: 8 results,  Open Access: 4 results,  Acknowledgement Compliant: 3 results) Presentation (20 results) (of which Int'l Joint Research: 10 results,  Invited: 14 results) Book (1 results)

  • [Journal Article] Quantum Monte Carlo study of the energetics of rutile, anatase, brookite and columbite TiO2 polymorphs2017

    • Author(s)
      J. Trail, B. Monserrat, P.L. Rios, R. Maezono, and R.J. Needs
    • Journal Title

      Phys. Rev. B. (Rapid Communications)(accepted/2017). (IF = 5.1)

      Volume: 95 Issue: 12

    • DOI

      10.1103/physrevb.95.121108

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Bayesian molecular design with a chemical language model2017

    • Author(s)
      Ikebata, H., Hongo, K., Isomura, T., Maezono, R., Yoshida, R.
    • Journal Title

      Journal of Computer-Aided Molecular Design

      Volume: 31 Issue: 4 Pages: 379-391

    • DOI

      10.1007/s10822-016-0008-z

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Selectivity of CO and NO adsorption on ZnO (0002) surfaces: A DFT investigation2017

    • Author(s)
      Nugraha, A.G. Saputro, M.K. Agusta, B. Yuliarto, H.K. Dipojono, F. Rusydi, and R. Maezono
    • Journal Title

      Applied Surface Science journal. (accepted/2017). (IF = 3.150)

      Volume: 410 Pages: 373-382

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Density functional theory of graphene/Cu phthalocyanine composite material2016

    • Author(s)
      A. Jomphoak, R. Maezono, T. Onjun
    • Journal Title

      Surf. Coat Tech.

      Volume: 306 Pages: 236-239

    • DOI

      10.1016/j.surfcoat.2016.06.015

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Phonon dispersions and Fermi surfaces nesting explaining the variety of charge ordering in titanium-oxypnictides superconductors2016

    • Author(s)
      K. Nakano, K. Hongo, and R. Maezono
    • Journal Title

      Scientific Reports

      Volume: 6 Issue: 1 Pages: 29661-29661

    • DOI

      10.1038/srep29661

    • NAID

      120006490000

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Emergence of a Kondo singlet state with the Kondo temperature well beyond 1,000K in the proton-embedded electron gas2015

    • Author(s)
      Y. Takada, R. Maezono, and K. Yoshizawa
    • Journal Title

      Phys. Rev. B.

      Volume: 92 Issue: 15

    • DOI

      10.1103/physrevb.92.155140

    • NAID

      120006305707

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] QMC and phonon study of super-hard cubic boron carbon nitride2015

    • Author(s)
      M.O. Atambo, N.W. Makau, G.O. Amolo, and R. Maezono
    • Journal Title

      Mater. Res. Express 2

      Volume: 10 Issue: 10 Pages: 105902-105902

    • DOI

      10.1088/2053-1591/2/10/105902

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Anomalous non-additive dispersion interactions in systems of three one-dimensional wires2014

    • Author(s)
      A.J. Misquitta, R. Maezono, N.D. Drummond, A.J. Stone, and R.J. Needs
    • Journal Title

      Physical Review B

      Volume: 89 Issue: 4

    • DOI

      10.1103/physrevb.89.045140

    • NAID

      120005447540

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access
  • [Presentation] Phonon-induced superlattice structures in titanium-oxypnictides superconductors2017

    • Author(s)
      Kenta Hongo, Kousuke Nakano, Ryo Maezono
    • Organizer
      APS March Meeting 2017
    • Place of Presentation
      New Orleans, Louisiana, USA
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Self-Interaction Effects of Metal Phthalocyanines on Graphene: A DFT Study2017

    • Author(s)
      A. Jomphoak, T. Onjun, and R. Maezono
    • Organizer
      Total Energy and Force Methods, International Centre for Theoretical Physics (ICTP)
    • Place of Presentation
      Trieste, Italy
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Materials Informatics based on Bayesian Inference2017

    • Author(s)
      K. Hongo and R. Maezono
    • Organizer
      Third Asian Conference on Defence Technology (ACDT2017)
    • Place of Presentation
      Phuket, Thailand.
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Nano Materials Science and Super Computing2016

    • Author(s)
      R. Maezono
    • Organizer
      Second Asian Conference on Defence Technology(ACDT2016)
    • Place of Presentation
      Le Meridian Chiang Mai, Chiang Mai, Thailand
    • Year and Date
      2016-01-21
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Density Functional Theory of Graphene/Metallophthalocyanines: Electronic Structure of CuPc, NiPc, and CoPc on Graphene2016

    • Author(s)
      A. Jomphoak, R. Maezono, and T. Onjun
    • Organizer
      The International Conference on Advances in Functional Materials (AFM 2016)
    • Place of Presentation
      Jeju Island, South Korea.
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 量子モンテカルロ法による1次元水素鎖のフォース算定2016

    • Author(s)
      中野晃佑、前園涼、サンドロ・ソレラ
    • Organizer
      日本物理学会2016年秋季大会
    • Place of Presentation
      金沢大学角間キャンパス, 石川県
    • Related Report
      2016 Annual Research Report
  • [Presentation] Anomalous non-additive dispersion interactions between metallic nano-wires investigated by diffusion Monte Carlo methods2016

    • Author(s)
      R. Maezono
    • Organizer
      19th International Conference on Superlattices, Nanostructures and Nanodevices (ICSNN 2016)
    • Place of Presentation
      City University of Hong Kong, China.
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Basic concepts in ab-initio phonon evaluations2016

    • Author(s)
      R. MAEZONO
    • Organizer
      4th African School on 'Electronic Structure Methods and Applications' (ASESMA-2016)
    • Place of Presentation
      University of Ghana, Accra, Ghana.
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Evaluation of Hamaker coefficients using Diffusion Monte Carlo method2016

    • Author(s)
      R. Maezono and Kenta Hongo
    • Organizer
      5th Annual World Congress of Advanced Materials-2016 (WCAM-2016)
    • Place of Presentation
      Chongqing Yuelai International Conference Center, Chongqing, China.
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Electron Correlation on DNA Stacking: A Quantum Monte Carlo Study2015

    • Author(s)
      R. Maezono
    • Organizer
      Psi-k 2015 Conference
    • Place of Presentation
      Kursaal Congress Centre, San Sebastian, Spain
    • Year and Date
      2015-09-09
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Electronic structure calculation using Diffusion Monte Carlo methods2015

    • Author(s)
      R. Maezono
    • Organizer
      EMN Meeting on Quantum Technology
    • Place of Presentation
      Beijing Xijiao Hotel, Beijing, China
    • Year and Date
      2015-04-15
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 量子モンテカルロ法とその計算機マテリアルデザイン応用2015

    • Author(s)
      前園涼
    • Organizer
      大阪大学・未来研究イニシアティブ・グループ「計算機ナノマテリアルデザイン新元素戦略」ワークショップ
    • Place of Presentation
      国際高等研究所(京都府木津川市)
    • Year and Date
      2015-03-13
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 第一原理電子状態計算による物質材料シミュレーション2015

    • Author(s)
      前園涼
    • Organizer
      第一原理計算セミナー
    • Place of Presentation
      旭硝子株式会社中央研究所(神奈川県横浜市)
    • Year and Date
      2015-03-09
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Ab initio electronic structure calculation using Super Computers2015

    • Author(s)
      Ryo MAEZONO
    • Organizer
      Meeting under the aegis of the Royal Society of Chemistry
    • Place of Presentation
      Delhi University,Delhi, India
    • Year and Date
      2015-03-02
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] ナノテク・シミュレーションによる生産向上指針の設計、および、段階的な人材技術移転2015

    • Author(s)
      前園涼
    • Organizer
      産学連携・産産連携のマッチングイベント「北陸メッセに向けて~新しい産学の集い~」
    • Place of Presentation
      ANAクラウンプラザホテル金沢・白鷺の間(石川県金沢市)
    • Year and Date
      2015-02-23
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Electronic Structure Calculations using Quantum Monte Carlo method2015

    • Author(s)
      前園涼
    • Organizer
      3rd African School on 'Electronic Structure Methods and Applications' (ASESMA-2014)
    • Place of Presentation
      University of Witwatersrand, Johannesburg, South Africa
    • Year and Date
      2015-01-23
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 電子正孔系に対する密度行列・対分布関数を用いた相図同定2014

    • Author(s)
      前園涼
    • Organizer
      第8回物性科学領域横断研究会
    • Place of Presentation
      大阪大学豊中キャンパスシグマホール(大阪府豊中市)
    • Year and Date
      2014-11-21
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Electronic Structure Calculations using Quantum Monte Carlo method2014

    • Author(s)
      Ryo MAEZONO
    • Organizer
      公益財団法人交流協会平成26年度採択若手研究者交流事業
    • Place of Presentation
      中央研究院/台北、東華大学/花蓮、成功大学/台南、台湾
    • Year and Date
      2014-09-08 – 2014-09-14
    • Related Report
      2014 Annual Research Report
  • [Presentation] ここまで来た電子レベル材料科学シミュレーション2014

    • Author(s)
      前園涼
    • Organizer
      先端技術講演会
    • Place of Presentation
      株式会社デンソー幸田製作所(愛知県額田郡)
    • Year and Date
      2014-07-04
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] ナノ産業応用科学における計算物質科学2014

    • Author(s)
      前園涼
    • Organizer
      第21回化学経営研究会
    • Place of Presentation
      日本化学経営シンクタンク(東京都千代田区)
    • Year and Date
      2014-06-25
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Book] Practical diffusion Monte Carlo simulations for large noncovalent systems2016

    • Author(s)
      K. Hongo and R. Maezono
    • Total Pages
      17
    • Publisher
      ACS
    • Related Report
      2016 Annual Research Report

URL: 

Published: 2014-04-04   Modified: 2020-05-15  

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