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2011 Fiscal Year Final Research Report

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

Research Project

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Project/Area Number 21560708
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-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
Keywords誘電体 / 強誘電体 / 第一原理計算 / ラマン散乱
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

    (16 results)

All 2012 2011 2010 2009

All Journal Article (5 results) (of which Peer Reviewed: 5 results) Presentation (10 results) Book (1 results)

  • [Journal Article] First-principles calculations of lattice dynamics in CdTiO_3 and CaTiO_3 : Phase stability and ferroelectricity2011

    • Author(s)
      Hiroki Moriwake, Craig A. J. Fisher, Akihide Kuwabara, Hiroki Taniguchi, Mitsuru Itoh, and Isao Tanaka
    • Journal Title

      Phys. Rev

      Volume: B84 Pages: 104114

    • DOI

      DOI:10.1103/PhysRevB.84.104114

    • Peer Reviewed
  • [Journal Article] Anisotropic Permittivity of Tetragonal BaTiO3 : A First-Principles Study2011

    • Author(s)
      Hiroki Moriwake, Craig A. J. Fisher, Akihide Kuwabara, Tamotsu Hashimoto
    • Journal Title

      Jpn. J. Appl. Phys

      Volume: 50 Pages: 09NE02

    • DOI

      DOI:10.1143/JJAP.50.09NE02

    • Peer Reviewed
  • [Journal Article] First-principles Calculations of the Phase Transition in CaTiO_3 under Negative Static Pressure2011

    • Author(s)
      Hiroki Moriwake, Craig A. J. Fisher, Akihide Kuwabara, Tetsuya Tohei, Isao Tanaka
    • Journal Title

      J. Korean Phys. Soc

      Volume: 59 Pages: 2497-2502

    • DOI

      DOI:10.3938/jkps.59.2497

    • Peer Reviewed
  • [Journal Article] First-Principles Calculations of Electronic Structure and Solution Energies of Mn-Doped BaTiO_32010

    • Author(s)
      Hiroki Moriwake, Craig A. J. Fisher, Akihide Kuwabara
    • Journal Title

      Jpn. J. Appl. Phys

      Volume: 49 Pages: 09MC01

    • DOI

      DOI:10.1143/JJAP.49.09MC01

    • Peer Reviewed
  • [Journal Article] First-Principles Calculations of Rare-Earth Dopants in BaTiO_32009

    • Author(s)
      Hiroki Moriwake, Craig A. J. Fisher, Akihide Kuwabara
    • Journal Title

      Jpn. J. Appl. Phys

      Volume: 48 Pages: 09KC03

    • DOI

      DOI:10.1143/JJAP.48.09KC03

    • Peer Reviewed
  • [Presentation] Structural analysis of ferroelectric phase of CdTiO3 from first-principles calculations2012

    • Author(s)
      Hiroki Moriwake
    • Organizer
      Fundamental Physics of Ferroelectrics and Related Materials
    • Year and Date
      20120129-0201
  • [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 calculations2011

    • Author(s)
      Hiroki Moriwake
    • Organizer
      The 9th International Meeting of Pacific Rim Ceramic Societies(PacRim 9)
    • Place of Presentation
      Cairns Convention Centre, Cairns, Australia
    • Year and Date
      20110711-14
  • [Presentation] First-Principles Calculations of Electronic Structure and Solution Energies of Mn-Doped BaTiO32011

    • 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-principle calculation of ferroelectric phase transition of CaTiO32010

    • Author(s)
      Hiroki Moriwake
    • Organizer
      The 27th International Korea-Japan Seminar on Ceramics
    • Place of Presentation
      Songdo Convensia Incheon, Korea
    • Year and Date
      20101124-26
  • [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] First-principle calculation of ferroelectric phase transition of CaTiO32010

    • 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] 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-principles calculation of ferroelectric phase transitions in perovskite titanates2009

    • 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 978-4-905545-38-52012

    • Author(s)
      森分博紀
    • Total Pages
      342
    • Publisher
      情報機構

URL: 

Published: 2013-07-31  

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