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2013 Fiscal Year Final Research Report

Novel Ferroelectric Properties Induced by Low-Dimensional Nano-Structures and Its Mechanical Control

Research Project

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Project/Area Number 23686023
Research Category

Grant-in-Aid for Young Scientists (A)

Allocation TypeSingle-year Grants
Research Field Materials/Mechanics of materials
Research InstitutionKyoto University

Principal Investigator

SHIMADA Takahiro  京都大学, 工学(系)研究科(研究院), 助教 (20534259)

Project Period (FY) 2011-04-01 – 2014-03-31
Keywords低次元構造体 / 強誘電体 / ナノスケール / マルチフィジックス特性 / 第一原理解析
Research Abstract

In this study, novel ferroelectric properties in low-dimensional nanostructures are analyzed by large-scale quantum-mechanics simulations using parallel computations. A novel vortex-like polarization structure, which is totally different from that of the bulk counterpart, is successfully observed in all nanostructures such as nano-films, nanowires, nanotubes, and nanodots. The properties are found to be strongly dependent on the shape of components. Furthermore, the coupling between this novel ferroelectric properties and mechanica strain, i.e., multi-physics properties, is analyzed. It is revealed that the presence, strength, and numbers of polarization vortices change with respect to the strain. This indicates that there exist remarkable multi-physics properties in low-dimensional ferroelectric nanostructures.

  • Research Products

    (29 results)

All 2013 2012 2011 Other

All Journal Article (19 results) (of which Peer Reviewed: 18 results) Presentation (7 results) Book (1 results) Remarks (2 results)

  • [Journal Article] Chiral selectivity of unusual helimagnetic transition in iron nanotubes : Chirality makes quantum helimagnets2013

    • Author(s)
      Takahiro Shimada, Junichi Okuno, Takayuki Kitamura
    • Journal Title

      Nano Letters

      Volume: Vol. 13 Pages: 2792- 2797

    • DOI

      10.1021/nl401047z

    • Peer Reviewed
  • [Journal Article] Hybrid Hartree-Fock density functional study of charged point defects in ferroelectric PbTiO32013

    • Author(s)
      Takahiro Shimada, Taku Ueda, Jie Wang, Takayuki Kitamura
    • Journal Title

      Physical Review B

      Volume: Vol. 87 Pages: Article number 174111

    • DOI

      10.1103/PhysRevB.87.174111

    • Peer Reviewed
  • [Journal Article] Role of grain orientation distribution in the ferroelectric and ferroelastic domain switching of ferroelectric polycrystals2013

    • Author(s)
      Jie Wang, Weilin Shu, Takahiro Shimada, Takayuki Kitamura, Tong-Yi Zhang
    • Journal Title

      Acta Materialia

      Volume: Vol. 61 Pages: 6037-6049

    • DOI

      10.1016/j.actamat.2013.06.044

    • Peer Reviewed
  • [Journal Article] Unusual domain evolution in semiconducting ferroelectrics : A phase field study2013

    • Author(s)
      Jie Wang, Zheng Chen, Takahiro Shimada, Takayuki Kitamura
    • Journal Title

      Physics Letters A

      Volume: Vol. 377 Pages: 1643-1648

    • DOI

      10.1016/j.physleta.2013.04.044

    • Peer Reviewed
  • [Journal Article] Ferroelectricity at a junction structure of a 180°domain wall and a (001) surface in PbTiO3 : A density functional theory study2013

    • Author(s)
      Xiaoyuan Wang, Shogo Tomoda, Takahiro Shimada, Takayuki Kitamura
    • Journal Title

      Physica B

      Volume: Vol. 410 Pages: 22-27

    • DOI

      10.1016/j.physb.2012.10.034

    • Peer Reviewed
  • [Journal Article] Multi-physics analysis of nano-structured ferroelectrics by first-principles simulations2013

    • Author(s)
      Takahiro Shimada, Xiaoyuan Wang, Takayuki Kitamura
    • Journal Title

      Acta Mechanica

      Volume: Vol. 224 Pages: 1261-1270

    • DOI

      10.1007/s00707-013-0873-7

    • Peer Reviewed
  • [Journal Article] Direct approach for flexoelectricity from first-principles calculations : cases for SrTiO3 and BaTiO32013

    • Author(s)
      Tao Xu, Jie Wang, Takahiro Shimada, Takayuki Kitamura
    • Journal Title

      Journal of Physics : Condensed Matter

      Volume: Vol. 25 Pages: Article number 415901

    • DOI

      10.1088/0953-8984/25/41/415901

    • Peer Reviewed
  • [Journal Article] Effect of strain on the evolution of magnetic multi-vortices in ferromagnetic nano-platelets2013

    • Author(s)
      Jie Wang, Jianwei Zhang, Takahiro Shimada, Takayuki Kitamura
    • Journal Title

      Journal of Physics : Condensed Matter

      Volume: Vol. 25 Pages: Article number 226002

    • DOI

      10.1088/0953-8984/25/22/226002

    • Peer Reviewed
  • [Journal Article] マルチフェロイクスBiFeO3の強誘電性-強磁性間相互作用に関する第一原理解析2013

    • Author(s)
      有末紘,嶋田隆広,北村隆行
    • Journal Title

      材料

      Volume: 63巻 Pages: 168-173

    • DOI

      10.2472/jsms.63.168

    • Peer Reviewed
  • [Journal Article] Absence of ferroelectric critical size in ultrathin PbTiO3 nanotubes : A density-functional theory study2012

    • Author(s)
      Takahiro Shimada, Xiaoyuan Wang, Yoshiaki Kondo, Takayuki Kitamura
    • Journal Title

      Physical Review Letters

      Volume: Vol. 108 Pages: Article number 067601

    • DOI

      10.1103/PhysRevLett.108.067601

    • Peer Reviewed
  • [Journal Article] Emergence of ferro- magnetism at a vacancy on a non-magnetic ferroelectric PbTiO3 surface : A first- principles study2012

    • Author(s)
      Takahiro Shimada, Yoshitaka Uratani, Takayuki Kitamura
    • Journal Title

      Acta Materialia

      Volume: Vol. 60 Pages: 6322-6330

    • DOI

      10.1016/j.actamat.2012.08.007

    • Peer Reviewed
  • [Journal Article] Vacancy-driven ferromagnetism in ferroelectric PbTiO32012

    • Author(s)
      Takahiro Shimada, Yoshitaka Uratani, Takayuki Kitamura
    • Journal Title

      Applied Physics Letters

      Volume: Vol. 100 Pages: Article number 162901

    • DOI

      10.1063/1.4704362

    • Peer Reviewed
  • [Journal Article] Ab initio study of spin-spiral noncollinear magnetism in a free-standing Fe(110) monolayer under in-plane strain2012

    • Author(s)
      Takahiro Shimada, Junichi Okuno, Takayuki Kitamura
    • Journal Title

      Physical Review B

      Volume: Vol. 85 Pages: Article number 134440

    • DOI

      10.1103/PhysRevB.85.134440

    • Peer Reviewed
  • [Journal Article] Strain-induced phase transition in multiferroic BiFeO3 (110)c epitaxial film2012

    • Author(s)
      Takahiro Shimada, Kou Arisue, Takayuki Kitamura
    • Journal Title

      Physics Letters A

      Volume: Vol. 376 Pages: 3368-3371

    • DOI

      10.1016/j.physleta.2012.08.056

    • Peer Reviewed
  • [Journal Article] First-principles study of nanometer-sharp domain walls in ferromagnetic Fe monolayers under in-plane strain2012

    • Author(s)
      Takahiro Shimada, Junichi Okuno, Yoshiyuki Ishii, Takayuki Kitamura
    • Journal Title

      Journal of Physics : Condensed Matter

      Volume: Vol. 24 Pages: Article number 095303

    • DOI

      10.1088/0953-8984/24/9/095303

  • [Journal Article] Local suppression of ferroelectricity at PbTiO3 surface steps : A density functional theory study2012

    • Author(s)
      Xiaoyuan Wang, Shogo Tomoda, Takahiro Shimada, Takayuki Kitamura
    • Journal Title

      Journal of Physics : Condensed Matter

      Volume: Vol. 24 Pages: Article number 045903

    • DOI

      10.1088/0953-8984/24/4/045903

    • Peer Reviewed
  • [Journal Article] Coexistence of rectilinear and vortex polarizations at twist boundaries in ferroelectric PbTiO3 from first principles2011

    • Author(s)
      Takahiro Shimada, Xiaoyuan Wang, Shogo Tomoda, Pavel Marton, Christian Elsässer, Takayuki Kitamura
    • Journal Title

      Physical Review B

      Volume: Vol. 83 Pages: Article number 094121

    • DOI

      10.1103/PhysRevB.83.094121)

    • Peer Reviewed
  • [Journal Article] First-principles study of the interplay between grain boundaries and domain walls in ferroelectric PbTiO32011

    • Author(s)
      Pavel Marton, Takahiro Shimada, Takayuki Kitamura, Christian Elsässer
    • Journal Title

      Physical Review B

      Volume: Vol. 83 Pages: Article number 064110

    • DOI

      10.1103/PhysRevB.83.064110

    • Peer Reviewed
  • [Journal Article] Ab initio study of ferromagnetism in edged iron nanowires under axial tension2011

    • Author(s)
      Takahiro Shimada, Yoshiyuki Ishii, Takayuki Kitamura
    • Journal Title

      Physical Review B

      Volume: Vol. 84 Pages: Article number 174405

    • DOI

      10.1103/PhysRevB.84.174405

    • Peer Reviewed
  • [Presentation] Origin of ferromagnetism and magnetoelectric coupling in deficient ferroelectric nanostructures2013

    • Author(s)
      Takahiro Shimada
    • Organizer
      2013 MRS Fall Meeting
    • Place of Presentation
      Boston, USA
    • Year and Date
      2013-12-02
  • [Presentation] Chiral selectivity of noncolliner spin-spiral magnetic wave excitation in iron single-wall nanotubes2013

    • Author(s)
      Takahiro Shimada
    • Organizer
      2013 MRS Fall Meeting
    • Place of Presentation
      Boston, USA
    • Year and Date
      2013-12-02
  • [Presentation] Origin of dilute ferromagnetism in deficient PbTiO3: A hybrid Hartree-Fock density-functional study2013

    • Author(s)
      Takahiro Shimada
    • Organizer
      International Symposium on Atomistic Modeling for Mechanics and Multiphysics of Materials (ISAM4 2013)
    • Place of Presentation
      Tokyo, Japan
    • Year and Date
      2013-07-22
  • [Presentation] First-principles DFT+U calculations of multiferroicity in BiFeO32012

    • Author(s)
      Takahiro Shimada
    • Organizer
      4th International Conference on Computational Methods (ICCM2012)
    • Place of Presentation
      Gold Coast, Australia
    • Year and Date
      2012-11-27
  • [Presentation] First-principles study of vacancy-induced ferromagnetism at non-magnetic ferroelectric PbTiO3 (001) surfaces2012

    • Author(s)
      Takahiro Shimada
    • Organizer
      International Union of Materials Research Societies–International Conference on Electronic Materials 2012 (IUMRS-ICEM2012)
    • Place of Presentation
      Yokohama, Japan
    • Year and Date
      2012-09-26
  • [Presentation] Noncollinear magnetic spin-spiral wave excitation in epitaxial Fe(110) monolayer from first-principles2012

    • Author(s)
      Takahiro Shimada
    • Organizer
      International Union of Materials Research Societies–International Conference on Electronic Materials 2012 (IUMRS-ICEM2012)
    • Place of Presentation
      Yokohama, Japan
    • Year and Date
      2012-09-24
  • [Presentation] Improper ferroelectricity in ultrathin PbTiO3 nanotubes2011

    • Author(s)
      Takahiro Shimada
    • Organizer
      2011 MRS Fall Meeting
    • Place of Presentation
      Boston, USA
    • Year and Date
      2011-11-28
  • [Book] Fracture Nanomechanics2011

    • Author(s)
      Takayuki Kitamura, Hiroyuki Hirakata, Takashi Sumigawa, Takahiro Shimada
    • Total Pages
      297
    • Publisher
      Pan Stanford Publishing Pte. Ltd.
  • [Remarks]

    • URL

      http://cyber.kues.kyoto-u.ac.jp/

  • [Remarks]

    • URL

      http://kyouindb.iimc.kyoto-u.ac.jp/j/gT3rQ

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Published: 2015-07-16  

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