Study of soft-mode and chemical-bonding in ferroelectric phase transition by collaboration between first-principles calculations and precise experiments

• Project/Area Number: 24560833
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Inorganic materials/Physical properties
• Research Institution: Japan Fine Ceramics Center
• Principal Investigator: MORIWAKE Hiroki 一般財団法人ファインセラミックスセンター, ナノ構造研究所, グループ長 (40450853)
• Co-Investigator(Renkei-kenkyūsha): TANIGUCHI Hiroki 名古屋大学, 理学部, 准教授 (80422525) ; HASHIMOTO Tamotsu 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, 研究員 (80357772)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Project Status: Completed (Fiscal Year 2014)
• Budget Amount: ¥5,460,000 (Direct Cost: ¥4,200,000、Indirect Cost: ¥1,260,000); Fiscal Year 2014: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000); Fiscal Year 2013: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000); Fiscal Year 2012: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
• Keywords: 強誘電体 / ソフトモード / 第一原理計算 / 化学結合 / 強誘電体材料 / 化学結合状態 / ソフトモードフォノン / 誘電体 / ラマン散乱 / フォノン / 相転移 / 該当しない

Outline of Final Research Achievements

In this study, we tried to reveal relationship between soft-mode and chemical-bonding in ferroelectric phase transition by collaboration between first-principles calculations and precise experiments. We find out the mechanism of giant permittivity of BaTiO3 using newly developed finite temperature simulation. The origin of this giant permittivity is presence of soft-mode with very low potential barrier in BaTiO3. Our findings provide us with an important insight for high permittivity materials design.

Research Products

• [Journal Article] Dielectric properties of BaTiO3 by molecular dynamics simulations using a shell model (2015)
  • Author(s): Tamotsu Hashimoto, Hiroki Moriwake
  • Journal Title: Molecular Simulation Volume: - Issue: 13 Pages: 1-7
  • DOI: 10.1080/08927022.2014.938067
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Photo-induced change of dielectric response in BaCoSiO4 stuffed tridymite (2014)
  • Author(s): Hiroki Taniguchi, Hiroki Moriwake, Akihide Kuwabara, Takuma Okamura, Takafumi Yamamoto, Ryuji Okazaki, Mitsuru Itoh, and Ichiro Terasaki
  • Journal Title: Journal of Applied Physics Volume: 115 Issue: 16 Pages: 164103-164103
  • DOI: 10.1063/1.4872032
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Ferroelectricity in Wurtzite Structure Simple Chalcogenide (2014)
  • Author(s): Hiroki Moriwake, Ayako Konishi, Takafumi Ogawa, Koji Fujimura, Craig A. J. Fisher, Akihide Kuwabara, Takao Shimizu, Shintaro Yasui, Mitsuru Itoh
  • Journal Title: Appl. Phys. Lett. Volume: 104 Issue: 24 Pages: 242909-242909
  • DOI: 10.1063/1.4884596
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Multi layer ceramic capacitors materials research using first-principles calculations (2014)
  • Author(s): Hiroki MORIWAKE
  • Journal Title: Journal of the Ceramic Society of Japan Volume: 122 Issue: 1426 Pages: 367-372
  • DOI: 10.2109/jcersj2.122.367
  • NAID: 130004480274
  • ISSN: 1348-6535, 1882-0743
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Ferroelectricity Driven by Twisting of Silicate Tetrahedral Chains (2013)
  • Author(s): Hiroki Taniguchi, Akihide Kuwabara, Jungeun Kim, Younghun Kim, Hiroki Moriwake, Sungwng Kim, Takuya Hoshiyama, Tsukasa Koyama, Shigeo Mori, Masaki Takata, Hideo Hosono, Yoshiyuki Inaguma, and Mitsuru Itoh
  • Journal Title: Angewandte Chemie International Edition Volume: vol.52 Issue: 31 Pages: 8088-8092
  • DOI: 10.1002/anie.201302188
  • Peer Reviewed
• [Journal Article] First-Principles Study of Point Defect Formation in AgNbO3 (2013)
  • Author(s): H. Moriwake, C. A. J. Fisher, A. Kuwabara, D. S. Fu
  • Journal Title: JAPANESE JOURNAL OF APPLIED PHYSICS Volume: 52 Issue: 9S1 Pages: 09KF08-09KF08
  • DOI: 10.7567/jjap.52.09kf08
  • NAID: 210000142868
  • Peer Reviewed
• [Journal Article] 第一原理計算を用いたMLCC機能元素の材料設計 (2012)
  • Author(s): 森分博紀
  • Journal Title: セラミックス Volume: 47 Pages: 534-540
  • Peer Reviewed
• [Journal Article] A First-Principles Study of the Ferroelectric Phase of AgNbO3 (2012)
  • Author(s): Hiroki Moriwake, Craig A. J. Fisher, Akihide Kuwabara, and Desheng Fu
  • Journal Title: Jpn. J. Appl. Phys. Volume: 51 Issue: 9S1 Pages: 09LE02-09LE02
  • DOI: 10.1143/jjap.51.09le02
  • NAID: 210000141268
  • Peer Reviewed
• [Journal Article] 第一原理計算と高精度実験の連携による強誘電体材料研究 (2012)
  • Author(s): 森分博紀，谷口博基，橋本 保
  • Journal Title: 応用物理 Volume: 81 Pages: 760-764
  • NAID: 10031006319
  • Peer Reviewed
• [Presentation] 分子性強誘電体トリクロロアセトアミドの相転移挙動の第一原理計算 (2015)
  • Author(s): 森分 博紀・小西綾子，小川貴史，Craig A. J. Fisher，桑原彰秀，大谷紀子，森吉千佳子，黒岩 芳弘
  • Organizer: 物理学会第70回年次大会（2015年）
  • Place of Presentation: 早稲田大学
  • Year and Date: 2015-03-21 – 2015-03-24
• [Presentation] AgNbO3の電場誘起強誘電相転移に関する第一原理計算 (2015)
  • Author(s): 森分博紀，小西綾子，小川貴史，クレイグ フィッシャー，桑原彰秀，符 徳勝
  • Organizer: 日本セラミックス協会
  • Place of Presentation: 岡山大学
  • Year and Date: 2015-03-18 – 2015-03-20
• [Presentation] Piezoelectric constants of KNbO3 by molecular dynamics simulations using a shell model (2015)
  • Author(s): Tamotsu Hashimoto, Hiroki Moriwake
  • Organizer: Fundamental Physics of Ferroelectrics and Related Materials 2015
  • Place of Presentation: ノックスビル（米国）
  • Year and Date: 2015-01-25 – 2015-01-28
• [Presentation] First-Principles Calculation of Ferroelectric Phase Transition of Pure Molecular Crystal Trichloroacetamide (2015)
  • Author(s): 森分 博紀・小西綾子，小川貴史，Craig A. J. Fisher，桑原彰秀，大谷紀子，森吉千佳子，黒岩 芳弘
  • Organizer: Fundamental Physics of Ferroelectrics and Related Materials 2015
  • Place of Presentation: ノックスビル（米国）
  • Year and Date: 2015-01-25 – 2015-01-28
• [Presentation] First-principles Calculations of Ferroelectricity in Wurtzite Structured Simple Chalcogenides (2014)
  • Author(s): Hiroki Moriwake, Ayako Konishi, Takafumi Ogawa, Koji Fujimura, Craig A. J. Fisher, Akihide Kuwabara, Takao Shimizu, Shintaro Yasui, Mitsuru Itoh
  • Organizer: 12th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity
  • Place of Presentation: リガ（ラトビア）
  • Year and Date: 2014-09-29 – 2014-10-02
• [Presentation] 分子性強誘電体トリクロロアセトアミドの相転移挙動の第一原理計算 (2014)
  • Author(s): 小西綾子，森分 博紀，小川貴史，Craig A. J. Fisher，桑原彰秀，大谷紀子，森吉千佳子，黒岩 芳弘
  • Organizer: 日本セラミックス協会
  • Place of Presentation: 鹿児島大学
  • Year and Date: 2014-09-09 – 2014-09-11
• [Presentation] First-Principles Calculations of Ferroelectricity in Wurtzite-Structured Simple Chalcogenides (2014)
  • Author(s): 小西 綾子・森分 博紀・小川 貴史・藤村 幸司・Fisher Craig A. J.・桑原 彰秀・清水 荘雄・安井 伸太郎・伊藤 満
  • Organizer: the 10th Japan-Korea Conference on Ferroelectrics
  • Place of Presentation: 広島国際会議場
  • Year and Date: 2014-08-17 – 2014-08-20
• [Presentation] Ferroelectric phase of AgNbO3: a first-principles study (2014)
  • Author(s): Hiroki MORIWAKE, Craig A. J. Fisher, Akihide Kuwabara, Desheng Fu
  • Organizer: the 10th Japan-Korea Conference on Ferroelectrics
  • Place of Presentation: 広島国際会議場
  • Year and Date: 2014-08-17 – 2014-08-20
• [Presentation] Ferroelectricity in Wurtzite Structure Simple Chalcogenide (2014)
  • Author(s): Hiroki Moriwake, Ayako Konishi, Takafumi Ogawa, Koji Fujimura, Craig A. J. Fisher, Akihide Kuwabara, Takao Shimizu, Shintaro Yasui, Mitsuru Itoh
  • Organizer: Fundamental Physics of Ferroelectrics and Related Materials
  • Place of Presentation: Carnegie Institution
• [Presentation] Dielectric permittivity of BaTiO3 by molecular dynamics simulations using a shell model (2014)
  • Author(s): Tamotsu Hashimot, Hiroki Moriwake
  • Organizer: Fundamental Physics of Ferroelectrics and Related Materials
  • Place of Presentation: Carnegie Institution
• [Presentation] Ferroelectric phase transition Driven by Twisting of Silicate Tetrahedral Chains (2014)
  • Author(s): Hiroki Taniguchi, A. Kuwabara, J. Kim, Y. Kim, H. Moriwake, S. Kim, T. Hoshiyama, T. Koyama, S. Mori, M. Takata, H. Hosono, Y. Inaguma, and M. Itoh
  • Organizer: Fundamental Physics of Ferroelectrics and Related Materials
  • Place of Presentation: Carnegie Institution
• [Presentation] シェル・モデルを用いた分子動力学計算によるBaTiO3の誘電率II (2014)
  • Author(s): 橋本保、森分博紀
  • Organizer: 物理学会第69回年次大会
  • Place of Presentation: 東海大学
• [Presentation] AgNbO3中の欠陥構造と強誘電性に関する第一原理計算 (2013)
  • Author(s): 森分博紀，Craig A. J. Fisher，桑原彰秀，符 徳勝
  • Organizer: 強誘電体応用会議
  • Place of Presentation: コープイン京都
• [Presentation] MLCC materials research using First-Principles calculations (2013)
  • Author(s): Hiroki Moriwake
  • Organizer: 16th US-Japan Seminar on Dielectric and Piezoelectric Materials
  • Place of Presentation: Sheraton Raleigh
  • Invited
• [Presentation] 第一原理計算から見た強誘電体結晶 (2012)
  • Author(s): 森分博紀
  • Organizer: 日本学術振興会第161委員会 第78回研究会「エネルギーハーベスト」
  • Place of Presentation: 名古屋大学
  • Invited
• [Book] 第一原理計算～構造最適化に向けた材料デバイス別事例集～ (2012)
  • Author(s): 森分博紀
  • Total Pages: 342
  • Publisher: 情報機構