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

• 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
• Project Status: Completed (Fiscal Year 2012)
• Budget Amount: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000); Fiscal Year 2012: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2011: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2010: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2009: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000)
• Keywords: 光物性 / 分子性固体 / 物性理論 / 計算物理 / 有機導体 / 分子性固

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 non-linearity in a ferroelectric molecular crystal of croconic acid with strong intermolecular hydrogen bonds (2013)
  • Author(s): R. Sawada, H. Okamoto
  • Journal Title: Appl. Phys. Lett Volume: 102 Issue: 16
  • 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 Issue: 3 Pages: 566-578
  • 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 Issue: 8
  • DOI: 10.1063/1.4793505
  • Peer Reviewed
• [Journal Article] Revealing the Photorelaxation Mechanism in a Molecular Solid Using Density-Functional Theory (2013)
  • Author(s): K. Iwano and Y. Shimoi
  • Journal Title: Physical Review Letters Volume: 110 Issue: 11
  • DOI: 10.1103/physrevlett.110.116401
  • 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 Issue: 10 Pages: 103705-103705
  • DOI: 10.1143/jpsj.79.103705
  • Peer Reviewed
• [Journal Article] Strong Electron Correlation in the High-Temperature Phase of (EDO-TTF)_2PF_6 as a Quasi-One-Dimensional Molecular Conductor (2010)
  • Author(s): 岩野薫、下位幸弘
  • Journal Title: Journal of the Physical Society of Japan Volume: 79
  • 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] Theoretical approach to the electronic structures of functional organic crystals (2012)
  • Author(s): 渡辺秀治・下位幸弘
  • Organizer: アジア研究教育拠点事業最終合同セミナー
  • Place of Presentation: 韓国、ソウル、延世大学
  • Year and Date: 2012-03-09
• [Presentation] 密度汎関数法によるα(BEDT-TTF)_2I_3の電荷秩序状態に関する理論的研究 (2012)
  • Author(s): 渡辺秀治・下位幸弘・岩野薫
  • Organizer: 日本物理学会第67回年次大会
  • Place of Presentation: 兵庫県、関西学院大
  • Year and Date: 2012-03-09
• [Presentation] Electronic structures of thiophene/phenylene co-oligomers: DFT calculations and photoelectron spectroscopies (2012)
  • Author(s): S. Watanabe, Y. Shimoi, Y. Kawaguchi, F. Sasaki, H. Mochizuki, T. Ishitsuka, T. Ootsuka, T. Tomie, T. Yamao, and S. Hotta
  • 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)
• [Presentation] Large relaxation from a higher excitation in (EDO-TTF)2PF6 as 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)
• [Presentation] LARGE RELAXATION FROM A HIGHER EXCITATION IN (EDO-TTF)2PF6 AS A PRECURSOR OF THE PHOTOINDUCED INSULATOR-TO-METAL 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)
• [Presentation] CHARGE ORDERING IN α-(BEDT-TTF)2I3: 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)
• [Presentation] LARGE RELAXATION FROM A HIGHER EXCITATION IN (EDO-TTF)2PF6: PRECURSOR OF THE INSULATOR-TO-METALLIC PHOTOINDUCED PHASE TRANSITION PREDICTED BY FIRST-PRINCIPLES CALCULAITON (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)
• [Presentation] 密度汎関数法によって明らかにされる(EDO-TTF)2PF6における大きな格子緩和 (2012)
  • Author(s): 岩野薫、下位幸弘
  • Organizer: 日本物理学会 2012年秋季大会
  • Place of Presentation: 横浜国立大学（神奈川県）
• [Presentation] (チオフェン／フェニレン）コオリゴマー（TPCO）系有機半導体の電子状態：DFT計算ならびにEUPS実験 (2012)
  • Author(s): 渡辺秀治、下位幸弘、川口喜三、佐々木史雄、望月博孝、石塚知明、大塚照久、富江敏尚、山雄健史、堀田收
  • Organizer: 日本物理学会 2012年秋季大会
  • Place of Presentation: 横浜国立大学（神奈川県）
• [Presentation] Electronic structure and charge ordering in α-(BEDT-TTF)_2I_3 by DFT calculations (2011)
  • Author(s): 渡辺秀治・下位幸弘・岩野薫
  • Organizer: 有機固体若手の会冬の学校2011
  • Place of Presentation: 北海道、定山渓ビューホテル
  • Year and Date: 2011-12-16
• [Presentation] Electronic structure and charge ordering in α-(BEDT-TTF)_2I_3 by DFT calculations (2011)
  • Author(s): 渡辺秀治・下位幸弘・岩野薫
  • Organizer: 物構研シンポジウム'11量子ビーム科学の展望-ERLサイエンスと強相関電子構造物性-
  • Place of Presentation: 茨城県、つくば国際会議場
  • Year and Date: 2011-12-06
• [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] Development of First-Principles Optical Properties of Solids : Photoinduced Phase Transition in (EDO-TTF)_2PF_6 (2011)
  • Author(s): 岩野薫・下位幸弘
  • Organizer: 4-th International Conference on Photoinduced Phase Transitions and Cooperative Phenomena (PIPT4)
  • Place of Presentation: ポーランド、Wroclaw University of Technology
  • Year and Date: 2011-06-29
• [Presentation] 第一原理的固体光物性の創出 (2011)
  • Author(s): 岩野薫、下位幸弘
  • Organizer: 次世代ナノ統合シミュレーションソフトウェアの研究開発 第5回 公開シンポジウム
  • Place of Presentation: 神戸
  • Year and Date: 2011-02-23
• [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] Exploration of Solid-State Optical Properties by First-Principles Calculations : Toward the Photoinduced Phase Transition of (EDO-TTF)_2PF_6 (2010)
  • Author(s): 岩野薫、下位幸弘
  • Organizer: ICSM 2010 (International Conference on Science and Technology of Synthetic Metals 2010)
  • Place of Presentation: 京都
  • Year and Date: 2010-07-08
• [Presentation] 放射光を利用した光誘起相転移研究とスパコン利用 (2010)
  • Author(s): 岩野薫
  • Organizer: 次世代スーパーコンピューター物性研究会
  • Place of Presentation: 東京国際フォーラム(東京都)
  • Year and Date: 2010-03-10
• [Presentation] 第一原理的固体光物性の提唱 (2010)
  • Author(s): 岩野薫、下位幸弘
  • Organizer: 部科学省「最先端・高性能汎用スーパーコンピュータの開発利用」プロジェクト・次世代ナノ統合シミュレーションソフトウェアの研究開発 第4回 公開シンポジウム
  • Place of Presentation: 自然科学研究機構・岡崎コンファレンスセンター(愛知県)
  • Year and Date: 2010-03-04
• [Presentation] 放射光・中性子スペクトロスコピー-光誘起相転移の観点から- (2010)
  • Author(s): 岩野薫
  • Organizer: CMRC(構造物性研究センター)研究会
  • Place of Presentation: 高エネルギー加速器研究機構(茨城県)
  • Year and Date: 2010-02-22
• [Presentation] 低次元系における超高速光誘起ドメイン形成動力学とその放射光による検出 (2009)
  • Author(s): 岩野薫、下位幸弘
  • Organizer: 次世代スーパーコンピュータプロジェクト ナノ分野グランドチャレンジ研究開発 ナノ統合拠点 連続研究会 兼 京都大学基礎物理学研究所研究会「相関電子系における光誘起現象」
  • Place of Presentation: 京都大学(京都府)
  • Year and Date: 2009-12-10
• [Presentation] (TMTTF)_2X電荷秩序状態に対するDFT計算 (2009)
  • Author(s): 下位幸弘、岩野薫
  • Organizer: 次世代スーパーコンピュータプロジェクト ナノ分野グランドチャレンジ研究開発 ナノ統合拠点 連続研究会 兼 京都大学基礎物理学研究所研究会「相関電子系における光誘起現象」
  • Place of Presentation: 京都大学(京都府)
  • Year and Date: 2009-12-10
• [Presentation] 放射光を利用した光誘起相転移研究と理論的取り組み (2009)
  • Author(s): 岩野薫
  • Organizer: 第2回KEK筑波大連携研究会
  • Place of Presentation: いばらき量子ビーム研究センター(茨城県)
  • Year and Date: 2009-11-02
• [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] Photoinduced Phase Transitions in Organic Materials : Two Comple mentary Theoretical Approaches (2009)
  • Author(s): 岩野薫、下位幸弘
  • Organizer: 5th International Symposium on Molecular Materials : Electronics, Photonics and Spintronics
  • Place of Presentation: University Rennes 1(フランスRennes)
  • Year and Date: 2009-10-29
• [Presentation] 密度汎関数法を用いた(TMTTF)_2X電荷秩序状態に対する理論的研究 (2009)
  • Author(s): 下位幸弘、岩野薫
  • Organizer: 日本物理学会 2009年秋季大会
  • Place of Presentation: 熊本大学(熊本県)
  • Year and Date: 2009-09-27
• [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] Charge Ordering in(TMTTF)_2X : A Density Functional Theory Approach (2009)
  • Author(s): 下位幸弘、岩野薫
  • 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
• [Presentation] Electronic Structure of(EDO-TTF)_2PF_6 in its High Temperature Metallic Phase : Indications of Inherent Strong Electron Correlation (2009)
  • Author(s): 岩野薫、下位幸弘
  • 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
• [Book] Material designs and new physical properties in MX- and MMX-chain compounds
  • Author(s): 岩野薫
  • Publisher: Springer(掲載確定)(ページ数未定)
• [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
• [Remarks] 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
  • URL: http://www.kek.jp/ja/NewsRoom/Release/20130312103000/
• [Remarks] Revealing the mechanism of photoinduced phase ...
  • URL: http://legacy.kek.jp/intra-e/press/2013/032611/
• [Remarks] Revealing the mechanism of photoinduced phase ...
  • URL: http://www.lightsources.org/press-release/2013/03/26/revealing-mechanism-photoinduced-phase-transition-molecular-solid-edo