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Exploration of polar metal materials by first-principles calculations

Research Project

Project/Area Number 17K19172
Research Category

Grant-in-Aid for Challenging Research (Exploratory)

Allocation TypeMulti-year Fund
Research Field Inorganic materials chemistry, Energy-related chemistry, and related fields
Research InstitutionKyushu University

Principal Investigator

Akamatsu Hirofumi  九州大学, 工学研究院, 准教授 (10776537)

Research Collaborator Gopalan Venkatraman  
Mochizuki Yasuhide  
Project Period (FY) 2017-06-30 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥6,500,000 (Direct Cost: ¥5,000,000、Indirect Cost: ¥1,500,000)
Fiscal Year 2018: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000)
Fiscal Year 2017: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000)
Keywordsポーラーメタル / 層状ペロブスカイト / 第一原理計算 / セラミックス / 強誘電体 / 金属
Outline of Final Research Achievements

Our first-principles calculations revealed that total energy difference between non-polar and polar phases of a layered perovskite Ca3Ti2O7 is increased when the amount of excess electron is increased. Ca3Ti2O7 powder samples were prepared via a solid-state reaction method, and the resultant powder was mixed with a CaH2 powder and heated in a vacuumed glass tube to dope H- ions into Ca3Ti2O7. X-ray diffraction showed that the crystal structure belongs to a polar space group Cmc2_1. The semiconducting nature was revealed by the temperature dependence of electric conductivity measurements.

Academic Significance and Societal Importance of the Research Achievements

電気的極性を示す(ポーラーな)点群に属する原子構造と金属的な電子構造を併せもつポーラーメタルは必然的に希少になる。このポーラーな構造と金属的電気伝導性を併せ持つ物質内部 および表面の静電的状態は、極めて想像しがたいものであり非常に興味深い。 本研究では、ペロブスカイト型酸化物の90%以上で見られる構造歪みである酸素配位八面体回転が、物質内の伝導キャリアにより阻害されない、強固な構造歪みであることを示した。ポーラーメタルの設計指針に関する大きな知見を得ることに成功したと言える。

Report

(3 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Research-status Report
  • Research Products

    (17 results)

All 2019 2018 2017 Other

All Int'l Joint Research (3 results) Journal Article (5 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 5 results,  Open Access: 1 results) Presentation (9 results) (of which Int'l Joint Research: 3 results,  Invited: 3 results)

  • [Int'l Joint Research] Pennsylvania State University/Northwestern University(米国)

    • Related Report
      2018 Annual Research Report
  • [Int'l Joint Research] ISIS Pulsed Neutron and Muon Source(英国)

    • Related Report
      2018 Annual Research Report
  • [Int'l Joint Research] Univ Rennes(フランス)

    • Related Report
      2018 Annual Research Report
  • [Journal Article] Polar metallic behavior of strained antiperovskites ACNi3(A=Mg,Zn,and Cd) from first principles2018

    • Author(s)
      Mochizuki Yasuhide、Kumagai Yu、Akamatsu Hirofumi、Oba Fumiyasu
    • Journal Title

      Physical Review Materials

      Volume: 2 Issue: 12

    • DOI

      10.1103/physrevmaterials.2.125004

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Strain-engineered Peierls instability in layered perovskite La3Ni2O7 from first principles2018

    • Author(s)
      Mochizuki Yasuhide、Akamatsu Hirofumi、Kumagai Yu、Oba Fumiyasu
    • Journal Title

      Physical Review Materials

      Volume: 2 Issue: 12

    • DOI

      10.1103/physrevmaterials.2.125001

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hybrid Improper Ferroelectricity in (Sr,Ca)3Sn2O7 and Beyond: Universal Relationship between Ferroelectric Transition Temperature and Tolerance Factor in n = 2 Ruddlesden?Popper Phases2018

    • Author(s)
      Yoshida Suguru、Akamatsu Hirofumi、Tsuji Ryosuke、Hernandez Olivier、Padmanabhan Haricharan、Sen Gupta Arnab、Gibbs S. Alexandra、Mibu Ko、Murai Shunsuke、Rondinelli M. James、Gopalan Venkatraman、Tanaka Katsuhisa、Fujita Koji
    • Journal Title

      Journal of the American Chemical Society

      Volume: 140 Issue: 46 Pages: 15690-15700

    • DOI

      10.1021/jacs.8b07998

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Discovering minimum energy pathways via distortion symmetry groups2018

    • Author(s)
      Munro Jason M.、Akamatsu Hirofumi、Padmanabhan Haricharan、Liu Vincent S.、Shi Yin、Chen Long-Qing、VanLeeuwen Brian K.、Dabo Ismaila、Gopalan Venkatraman
    • Journal Title

      Physical Review B

      Volume: 98 Issue: 8

    • DOI

      10.1103/physrevb.98.085107

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Ferroelectric Sr3Zr2O7: Competition between Hybrid Improper Ferroelectric and Antiferroelectric Mechanisms2018

    • Author(s)
      Yoshida Suguru、Fujita Koji、Akamatsu Hirofumi、Hernandez Olivier、Sen Gupta Arnab、Brown Forrest G.、Padmanabhan Haricharan、Gibbs Alexandra S.、Kuge Toshihiro、Tsuji Ryosuke、Murai Shunsuke、Rondinelli James M.、Gopalan Venkatraman、Tanaka Katsuhisa
    • Journal Title

      Advanced Functional Materials

      Volume: 28 Issue: 30 Pages: 1801856-1801856

    • DOI

      10.1002/adfm.201801856

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Presentation] 層状ペロブスカイト Ca3Ti2O7への水素化物イオンドーピング2019

    • Author(s)
      岸本 和久, 赤松 寛文, 長谷川 丈二, 林 克郎
    • Organizer
      セラミックス協会2019年年会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Computational and experimental study of functional structural distortions in layered perovskite oxides2018

    • Author(s)
      Hirofumi Akamatsu
    • Organizer
      18th International Conference and Exhibition on Materials Science and Engineering
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Dion-Jacobson型層状ペロブスカイト(Rb, Cs)NdNb2O7の構造と誘電特性2018

    • Author(s)
      麻木 宗太, 赤松 寛文, 長谷川 丈二, 林 克郎
    • Organizer
      セラミックス協会第31回秋季シンポジウム
    • Related Report
      2018 Annual Research Report
  • [Presentation] 第一原理計算による新規層状ペロブスカイト酸窒化物強誘電体の探索2018

    • Author(s)
      白井 佑弥, 赤松 寛文, 長谷川 丈二, 林 克郎
    • Organizer
      セラミックス協会第31回秋季シンポジウム
    • Related Report
      2018 Annual Research Report
  • [Presentation] Exploration of novel ferroelectric layered perovskite oxides by first-principles calculations2018

    • Author(s)
      Yuya Shirai, Hirofumi Akamatsu, George Hasegawa, Katsuro Hayashi
    • Organizer
      5th SCI workshop
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 密度汎関数理論によるルドルスデン-ポッパー層状酸化物強誘電体の探索2018

    • Author(s)
      白井 佑弥, 赤松 寛文, 長谷川 丈二, 林 克郎
    • Organizer
      第28回日本MRS年次大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Inversion Symmetry Breaking by Oxygen Octahedral Rotation in A-site-ordered n=1 Ruddlesden-Popper Phases AA’TiO4 (A=alkaline, A’=rare earth) and the cation size effects2017

    • Author(s)
      Hirofumi Akamatsu
    • Organizer
      Frontiers in Materials Science 2017
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] サイト秩序型n = 1ルドレスデン-ポッパー相における 酸素配位八面体回転による中心対称性の破れ2017

    • Author(s)
      赤松寛文
    • Organizer
      日本セラミックス協会第30回秋季シンポジウム
    • Related Report
      2017 Research-status Report
  • [Presentation] Theoretical and Experimental Study of Inversion Symmetry Breaking by Oxygen Octahedral Rotations in Layered Perovskites2017

    • Author(s)
      Hirofumi Akamatsu
    • Organizer
      第27回日本MRS年次大会
    • Related Report
      2017 Research-status Report
    • Invited

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Published: 2017-07-21   Modified: 2020-03-30  

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