Study on the giant ferroelectric phenomenon by corroboration between first-principles calculations and Raman scattering

• Project/Area Number: 21560708
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Inorganic materials/Physical properties
• Research Institution: 一般財団法人ファインセラミックスセンター (2011); Japan Fine Ceramics Center (2009-2010)
• Principal Investigator: MORIWAKE Hiroki 一般財団法人ファインセラミックスセンター, 主席研究員 (40450853)
• Co-Investigator(Renkei-kenkyūsha): TANIGUCHI Hiroki 東京工業大学, 応用セラミックス研究所, 助教 (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): 2009 – 2011
• Project Status: Completed (Fiscal Year 2011)
• Budget Amount: ¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000); Fiscal Year 2011: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000); Fiscal Year 2010: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000); Fiscal Year 2009: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
• Keywords: 誘電体 / 強誘電体 / 第一原理計算 / ラマン散乱 / フォノン / 相転移

Research Abstract

Aim of this study is to reveal the atomistic mechanism of the giant ferroelectric phenomenon by corroboration between first-principles calculations and precise experiments. Using the method which was developed by this study, we revealed ferroelectric structure of CdTiO3.In this study, we determined ferroelectric soft-mode and its displacement vector of CdTiO3.Using this information we determined its ferroelectric structure.

Research Products

• [Journal Article] First- principles Calculations of Lattice Dynamics in CdTiO_3 and CaTiO_3 : Phase Stability and Ferroelectricity (2011)
  • Author(s): H. Moriwake, C. A. J. Fisher, A. Kuwabara, H. Taniguchi, M. Itoh, I. Tanaka
  • Journal Title: Phys. Rev. Volume: B84 Issue: 10 Pages: 104114-104114
  • DOI: 10.1103/physrevb.84.104114
  • Peer Reviewed
• [Journal Article] Anisotropic Permittivity of Tetragonal BaTiO_3 : A First-Principles Study (2011)
  • Author(s): H.Moriwake, C.A.J.Fisher, A.Kuwabara, T.Hashimoto
  • Journal Title: Jpn.J.Appl.Phys. Volume: 50 Issue: 9S2 Pages: 09NE02-09NE02
  • DOI: 10.1143/jjap.50.09ne02
  • Peer Reviewed
• [Journal Article] First-principles Calculations of the Phase Transition in CaTiO3 under Negative Static Pressure (2011)
  • Author(s): H.Moriwake, C.A.J.Fisher, A.Kuwabara, T.Tohei, I.Tanaka
  • Journal Title: J.Korean Phys.Soc. Volume: 59 Issue: 3(1) Pages: 2497-2502
  • DOI: 10.3938/jkps.59.2497
  • Peer Reviewed
• [Journal Article] First-Principles Calculations of Electronic Structure and Solution Energies of Mn-Doped BaTiO_3 (2010)
  • Author(s): Hiroki Moriwake, Craig A. J. Fisher, Akihide Kuwabara
  • Journal Title: Jpn. J. Appl. Phys Volume: 49 Issue: 9S Pages: 09MC01-09MC01
  • DOI: 10.1143/jjap.49.09mc01
  • Peer Reviewed
• [Journal Article] First-Principles Calculations of Electronic Structure and Solution Energies of Mn-Doped BaTiO3 (2010)
  • Author(s): Hiroki Moriwake, Craig A.J.Fisher, Akihide Kuwabara
  • Journal Title: Japanese Journal of Applied Physics Volume: 49
  • Peer Reviewed
• [Journal Article] First-Principles Calculations of Rare-Earth Dopants in BaTiO_3 (2009)
  • Author(s): Hiroki Moriwake, Craig A. J. Fisher, Akihide Kuwabara
  • Journal Title: Jpn. J. Appl. Phys Volume: 48 Issue: 9 Pages: 09KC03-09KC03
  • DOI: 10.1143/jjap.48.09kc03
  • Peer Reviewed
• [Journal Article] First-Principles Calculations of Rare-Earth Dopants in BaTiO3 (2009)
  • Author(s): 森分博紀
  • Journal Title: Japanese Journal of Applied Physics 48
  • Peer Reviewed
• [Presentation] 第一原理計算を活用した材料研究 (2012)
  • Author(s): 森分博紀
  • Organizer: 防衛大学校通信工学教室課外講演
  • Place of Presentation: 防衛大学校(横須賀)
  • Year and Date: 2012-10-05
• [Presentation] 第一原理計算を活用した材料研究 (2012)
  • Author(s): 森分博紀
  • Organizer: 第四回若手の会
  • Place of Presentation: 師崎(愛知県)
  • Year and Date: 2012-09-28
• [Presentation] Structural analysis of ferroelectric phase of CdTiO3 from first-principles calculations (2012)
  • Author(s): Hiroki Moriwake
  • Organizer: Fundamental Physics of Ferroelectrics and Related Materials
• [Presentation] Structural analysis of ferroelectric phase of CdTiO3 from first-principles calculations (2012)
  • Author(s): Hiroki Moriwake
  • Organizer: Fundamental Physics of Ferroelectrics and Related Materials 2012
  • Place of Presentation: Argonne National Laboratory
• [Presentation] 第一原理計算を活用した材料研究 (2011)
  • Author(s): 森分博紀
  • Organizer: 防衛大学校通信工学教室課外講演
  • Place of Presentation: 防衛大学校横須賀(招待講演)
  • Year and Date: 2011-10-05
• [Presentation] 第一原理計算を活用した材料研究 (2011)
  • Author(s): 森分博紀
  • Organizer: 文部科学省科学研究費特定領域研究474機能元素のナノ材料科学第四回若手の会
  • Place of Presentation: 愛知県師崎(招待講演)
  • Year and Date: 2011-09-28
• [Presentation] First-Principles Calculations of Electronic Structure and Solution Energies of Mn-Doped BaTiO3 (2011)
  • Author(s): Hiroki Moriwake、Craig A. Fisher、Akihide Kuwabara
  • Organizer: Fundamental Physics of Ferroelectrics and Related Materials
  • Place of Presentation: NISTアメリカ
  • Year and Date: 2011-02-01
• [Presentation] First-Principles Calculations of Electronic Structure and Solution Energies of Mn-Doped BaTiO3 (2011)
  • Author(s): Hiroki Moriwake、Craig A.Fisher、Akihide Kuwabara
  • Organizer: Fundamental Physics of Ferroelectrics and Related Materials 2011
  • Place of Presentation: NIST アメリカ
  • Year and Date: 2011-02-01
• [Presentation] Structural analysis of ferroelectric phase of CdTiO3 from first-principles calculations (2011)
  • Author(s): Hiroki Moriwake
  • Organizer: The 9th International Meeting of Pacific Rim Ceramic Societies(PacRim 9)
  • Place of Presentation: Cairns Convention Centre, Cairns, Australia
• [Presentation] Structural analysis of ferroelectric phase of CdTiO3 from first-principles calculations (2011)
  • Author(s): Hiroki Moriwake
  • Organizer: The 9th International Meeting of Pacific Rim Ceramic Societies (PacRim 9)
  • Place of Presentation: Cairns Convention Centre, Cairns, Australia(招待講演)
• [Presentation] BaTiO3へのMn固溶エネルギーの第一原理計算 (2010)
  • Author(s): 森分博紀, Craig A. J. Fisher,桑原彰秀
  • Organizer: 日本物理学会
  • Place of Presentation: 大阪府立大学(大阪)
  • Year and Date: 2010-09-25
• [Presentation] BaTiO3へのMn固溶エネルギーの第一原理計算 (2010)
  • Author(s): 森分博紀, Craig A.J.Fisher, 桑原彰秀
  • Organizer: 日本物理学会2010年秋季大会
  • Place of Presentation: 大阪府立大学(大阪)
  • Year and Date: 2010-09-25
• [Presentation] First-principle calculation of ferroelectric phase transition of CaTiO3 (2010)
  • Author(s): Hiroki Moriwake
  • Organizer: The 8th Japan-Korea Conference on Ferroelectrics(JKC-FE08)
  • Place of Presentation: イーグレ姫路(兵庫県)
  • Year and Date: 2010-08-05
• [Presentation] First-principle calculation of ferroelectric phase transition of CaTiO3 (2010)
  • Author(s): 森分博紀
  • Organizer: The 8th Japan-Korea Conference on Ferroelectrics (JKC-FE08)
  • Place of Presentation: イーグレ姫路(兵庫県)
  • Year and Date: 2010-08-05
• [Presentation] 電子相関効果を考慮した第一原理計算によるBaTiO3へのMn固溶状態解析とそのMLCC信頼性への影響に関する研究 (2010)
  • Author(s): 森分博紀, Craig A. J. Fisher,桑原彰秀
  • Organizer: 第27回強誘電体応用会議
  • Place of Presentation: コープイン京都(京都)
  • Year and Date: 2010-05-26
• [Presentation] 電子相関効果を考慮した第一原理計算によるBaTio3へのMn固溶状態解析とそのMLCC信頼性への影響に関する研究 (2010)
  • Author(s): 森分博紀, Craig A.J.Fisher, 桑原彰秀
  • Organizer: 第27回強誘電体応用会議
  • Place of Presentation: コープイン京都(京都)
  • Year and Date: 2010-05-26
• [Presentation] First-principle calculation of ferroelectric phase transition of CaTiO3 (2010)
  • Author(s): Hiroki Moriwake
  • Organizer: The 27th International Korea-Japan Seminar on Ceramics
  • Place of Presentation: Songdo Convensia Incheon, Korea
• [Presentation] First-principles calculation of ferroelectric phase transitions in perovskite titanates (2009)
  • Author(s): Hiroki Moriwake
  • Organizer: The Third International Conference on the Science and Technology for Advanced Ceramics(STAC-3)
  • Place of Presentation: メルパルク横浜
  • Year and Date: 2009-06-19
• [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～ISBN 978-4-905545-38-5 (2012)
  • Author(s): 森分博紀
  • Total Pages: 342
  • Publisher: 情報機構
• [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～ISBN978-4-905545-38-5 (2012)
  • Author(s): 森分博紀(分担執筆)
  • Total Pages: 342
  • Publisher: 情報機構