Solid state photophysics from first principles theory: Characterization of molecular crystals and their photo-induced phase transitions

2012 Fiscal Year Final Research Report

• Project/Area Number: 21540334
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Condensed matter physics I
• Research Institution: National Institute of Advanced Industrial Science and Technology
• Principal Investigator: SIMOI Yukihiro 独立行政法人産業技術総合研究所, ナノシステム研究部門, 上級主任研究員 (70357226)
• Co-Investigator(Kenkyū-buntansha): IWANO Kaoru 高エネルギー加速器研究機構, 物質構造科学研究所, 研究機関講師 (10211765)
• Project Period (FY): 2009 – 2012
• Keywords: 光物性 / 分子性固体 / 物性理論 / 計算物理 / 有機導体

Research Abstract

In this project, we developed a new theoretical framework based on “self-consistent environment” to make possible to calculate the structural relaxation induced by photoexcitation. This framework was originally innovated by us and the developm

Research Products

• [Journal Article] Large second-order optical nonlinearity in a ferroelectric molecular crystal of croconic acid with strong intermolecular hydrogen bonds (2013)
  • Author(s): R. Sawada, H. Uemura, M. Sotome, H. Yada, N. Kida, K. Iwano, Y. Shimoi, S. Horiuchi, and H. Okamoto
  • Journal Title: Applied Physics Letters Volume: 102 Pages: 162901-1-4
  • DOI: DOI:10.1063/1.4802727
  • Peer Reviewed
• [Journal Article] Revealing the Photorelaxation Mechanism in a Molecular Solid Using DensityFunctional Theory (2013)
  • Author(s): K. Iwano and Y. Shimoi
  • Journal Title: Physical Review Letters Volume: 110 Pages: 116401-1-5
  • DOI: DOI:10.1021/jp306103a
  • Peer Reviewed
• [Journal Article] Fluorescence Properties of (E,E,E)-1,6-Di(nnaphthyl)-1,3,5-hexatriene (n = 1, 2): Effects of Internal Rotation " (2013)
  • Author(s): Y. Sonoda, Y. Shimoi, M. Goto, N. Tohnai, and M. Kanesato
  • Journal Title: Journal of Physical Chemistry A Volume: 117 Pages: 566-578
  • DOI: DOI:10.1021/jp306103a
  • Peer Reviewed
• [Journal Article] Electronic states of thiophene/phenylene co-oligomers: Extreme-ultra violet excited photoelectron spectroscopy observations and density functional theory calculations (2013)
  • Author(s): Y. Kawaguchi, F. Sasaki, H. Mochizuki, T. Ishitsuka, T. Tomie, T. Ootsuka, S. Watanabe, Y. Shimoi, T. Yamao, and S. Hotta
  • Journal Title: Journal of Applied Physics Volume: 113 Pages: 083710-1-7
  • DOI: DOI:10.1063/1.4793505
  • Peer Reviewed
• [Journal Article] Strong Electron Correlation in the HighTemperature Phase of EDO-TTF)_2PF_6as a Quasi-One-Dimensional Molecular Conductor (2010)
  • Author(s): K. Iwano and Y. Shimoi
  • Journal Title: Journal of the Physical Society of Japan Volume: 79 Pages: 103705-1-4
  • DOI: DOI:10.1143/JPSJ.79.103705
  • Peer Reviewed
• [Presentation] Large Relaxation from a Higher Excitation in (EDO-TTF)2PF6: Precursor of the Insulator-to-Metallic Photoinduced Phase Transition Predicted by First-Principles Calculation (2012)
  • Author(s): K. Iwano and Y. Shimoi
  • Organizer: Electronic States and Phases Induced by Electric or Optical Impacts
  • Place of Presentation: Pierre Lehmann Auditorium, Laboratoire de l'Accelerateur Lineaire (Orsay, フランス)
  • Year and Date: 2012-09-12
• [Presentation] Charge Ordering in α-(BEDT-TTF)_2I_3: DFT Calculations (2012)
  • Author(s): S. Watanabe, Y. Shimoi and K. Iwano
  • Organizer: International Conference on Science and Technology of Synthetic Metals 2012 (ICSM 2012)
  • Place of Presentation: Hyatt Regency Atlanta (ジョージア州, アメリカ)
  • Year and Date: 2012-07-12
• [Presentation] Large Relaxation from a Higher Excitation in (EDO-TTF)2PF6as a Precursor of the Photoinduced Insulator-toMetal Phase Transition (2012)
  • Author(s): K. Iwano and Y. Shimoi
  • Organizer: International Conference on Science and Technology of Synthetic Metals 2012 (ICSM 2012)
  • Place of Presentation: Hyatt Regency Atlanta (ジョージア州, アメリカ)
  • Year and Date: 2012-07-09
• [Presentation] Large Relaxation from a Higher Excitation in (EDO-TTF)2PF6as a Precursor of the Insulator-to-Metallic Photoinduced Phase Transition (2012)
  • Author(s): K. Iwano and Y. Shimoi
  • Organizer: 10th International Conference on Excitonic Processes in Condensed Matter, Nanostructured and Molecular Materials (EXCON2012)
  • Place of Presentation: de Oosterpoort (Groningen, オランダ).
  • Year and Date: 2012-07-05
• [Presentation] Development of First-Principles Optical Properties of Solids: Photoinduced Phase Transition in (EDO-TTF)_2PF_6 (2011)
  • Author(s): K. Iwano and Y. Shimoi
  • Organizer: 4-th International Conference on Photoinduced Phase Transitions and Cooperative Phenomena (PIPT4)
  • Place of Presentation: University of Technology (Wrocraw, ポーランド)
  • Year and Date: 2011-06-29
• [Presentation] Exploration of SolidState Optical Properties by First-Principles Calculations: Toward the Photoinduced Phase Transition of (EDO-TTF)_2PF_6 (2010)
  • Author(s): K. Iwano and Y. Shimoi
  • Organizer: International Conference on Science and Technology of Synthetic Metals 2010 (ICSM 2010)
  • Place of Presentation: 京都国際会議場(京都)
  • Year and Date: 2010-07-08
• [Presentation] Photoinduced Phase Transitions in Organic Materials: Two Complementary Theoretical Approaches (2009)
  • Author(s): K. Iwano and Y. Shimoi
  • Organizer: 5th International Symposium on Molecular Materials: Electronics, Photonics and Spintronics
  • Place of Presentation: University Rennes 1 (Rennes, フランス)
  • Year and Date: 2009-10-29
• [Presentation] Charge Ordering in (TMTTF)_2X: A Density Functional Theory Approach (2009)
  • Author(s): Y. Shimoi and K. Iwano
  • Organizer: The 8th International Symposium on Crystalline Organic Metals, Superconductors and Ferromagnets
  • Place of Presentation: ヒルトンニセコビレッジ(北海道)
  • Year and Date: 2009-09-14
• [Presentation] Electronic Structure of (EDO-TTF)_2PF_6in its High Temperature Metallic Phase: Indications of Inherent Strong Electron Correlation (2009)
  • Author(s): K. Iwano and Y. Shimoi
  • Organizer: The 8th International Symposium on Crystalline Organic Metals, Superconductors and Ferromagnets
  • Place of Presentation: ヒルトンニセコビレッジ(北海道)
  • Year and Date: 2009-09-13
• [Book] Material Designs and New Physical Properties in MX- and MMX-Chain Compounds (2012)
  • Author(s): M. Yamashita and H. Okamoto
  • Publisher: Springer
• [Remarks] プレスリリース「分子性固体(EDO-TTF)2PF6 の光誘起相転移のメカニズムを理論によって解明～光が当たった物質の変化がスパコンによって計算可能に～」高エネルギー加速器研究機構、2013 年 3 月 7 日
  • URL: http://www.kek.jp/ja/NewsRoom/Release/20130312103000/
• [Remarks]
  • URL: http://legacy.kek.jp/intra-e/press/2013/032611/
• [Remarks]
  • URL: http://www.lightsources.org/press-release/2013/03/26/revealing-mechanism-photoinduced-phase-transition-molecular-solid-edo
• [Remarks] web 公開 和文:2013年3月12日英文:2013年3月26日