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Defect Engineering and Mechanical Control for Atomic-scale Multiferroics via Lattice Defects

Research Project

Project/Area Number 17H03145
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Materials/Mechanics of materials
Research InstitutionKyoto University

Principal Investigator

Shimada Takahiro  京都大学, 工学研究科, 准教授 (20534259)

Project Period (FY) 2017-04-01 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥17,810,000 (Direct Cost: ¥13,700,000、Indirect Cost: ¥4,110,000)
Fiscal Year 2019: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
Fiscal Year 2018: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2017: ¥10,530,000 (Direct Cost: ¥8,100,000、Indirect Cost: ¥2,430,000)
Keywords格子欠陥 / 強誘電体 / 磁性 / マルチフィジックス特性 / 第一原理解析
Outline of Final Research Achievements

In this work, we aim to overcome the critical nano-dimensions where material functionality disappears and discover ultra-small magnetic ferroelectrics (multiferroics). We perform first-principles density-functional theory calculations to reveal the low-dimensional and atomic-scale ferroelectricity and magnetism appeared at lattice defects. The magnetic and ferroelectric properties localized to the defects are observed in the point defects, such as vacancies and anti-site defects, and in the line defects such as dislocation cores, and the single-atom scale multiferroics are successfully found. We also show that such lattice-defect properties can be controlled by external mechanical loading. Furthermore, by constructing a mechanics model to describe these lattice defect functions, we have succeeded in analyzing the phenomena of complex systems consisting of multiple lattice defects.

Academic Significance and Societal Importance of the Research Achievements

本研究は、臨界寸法以下の磁性・強誘電性は存在し難いという点を覆し、格子欠陥によって原子スケールの磁性強誘電体を見出した点や、機能と力学的変形の相互作用であるマルチフィジックス原理を解明し、力学特性-磁性-強誘電性の3異種物理特性が作用する力学を提案する点に学術的意義がある。特に、マルチフィジックス特性は、ひずみ負荷によるシリコンのバンドギャップの変化を利用する「ひずみシリコン」など、電子デバイスへの応用が始まりつつあり、本研究成果によって、より高度なナノデバイス設計や全く新しい技術・製品開発に繋がると考えられる。

Report

(4 results)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Annual Research Report
  • 2017 Annual Research Report
  • Research Products

    (41 results)

All 2020 2019 2018 2017 Other

All Int'l Joint Research (5 results) Journal Article (22 results) (of which Int'l Joint Research: 21 results,  Peer Reviewed: 22 results,  Open Access: 4 results,  Acknowledgement Compliant: 1 results) Presentation (12 results) (of which Int'l Joint Research: 9 results,  Invited: 1 results) Book (1 results) Remarks (1 results)

  • [Int'l Joint Research] Zhejiang University/Shanghai University(中国)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] HIST(ベトナム)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] Zhejiang University/Shanghai University/China Academy of Engineering(中国)

    • Related Report
      2018 Annual Research Report
  • [Int'l Joint Research] Hanoi University of Sci. & Tech.(ベトナム)

    • Related Report
      2018 Annual Research Report
  • [Int'l Joint Research] Zhejiang University(China)

    • Related Report
      2017 Annual Research Report
  • [Journal Article] Ab initio study of ferroelectric critical size of SnTe low-dimensional nanostructures2020

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

      Nanomaterials

      Volume: 10 Issue: 4 Pages: 732-732

    • DOI

      10.3390/nano10040732

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Electron-beam irradiation alters bond strength in zinc oxide single crystal2020

    • Author(s)
      Hiroyuki Hirakata*, Kyohei Sano, and Takahiro Shimada
    • Journal Title

      Applied Physics Letters

      Volume: 116 Issue: 11 Pages: 111902-111902

    • DOI

      10.1063/5.0002103

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Intrinsic and extrinsic effects on the electrotoroidic switching in a ferroelectric notched nanodot by a homogeneous electric field2019

    • Author(s)
      Van-Hai Dinh, Le Van Lich, Tinh Quoc Bui, Le Van Tuan, Trong-Giang Nguyen, Takahiro Shimada, and Takayuki Kitamura
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 21 Issue: 45 Pages: 25011-25022

    • DOI

      10.1039/c9cp04676c

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Effect of the oxygen vacancy on the ferroelectricity of 90° domain wall structure in PbTiO3: A density functional theory study2019

    • Author(s)
      Xiaoyuan Wang*, Tao Xu, Fuzhen Xuan*, Chang Qing Chen, Takahiro Shimada, and Takayuki Kitamura
    • Journal Title

      Journal of Applied Physics

      Volume: 126 Issue: 17 Pages: 174107-174107

    • DOI

      10.1063/1.5125306

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Periodically-arrayed ferroelectric nanostructures induced by dislocation structures in strontium titanate2019

    • Author(s)
      Kairi Masuda*, Le Van Lich, Takahiro Shimada, and Takayuki Kitamura
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 21 Issue: 41 Pages: 22756-22762

    • DOI

      10.1039/c9cp04147h

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Topological ferroelectric nanostructures induced by mechanical strain in strontium titanate2019

    • Author(s)
      Kairi Masuda*, Le Van Lich, Takahiro Shimada, and Takayuki Kitamura
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 21 Issue: 40 Pages: 22420-22428

    • DOI

      10.1039/c9cp03802g

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Asymmetric flux-closure domains in compositionally graded nanoscale ferroelectrics and unusual switching of toroidal ordering by an irrotational electric field2019

    • Author(s)
      Le Van Lich*, Minh-Tien Le, Tinh Quoc Bui, Thanh-Tung Nguyen, Takahiro Shimada, Takayuki Kitamura, Trong-Giang Nguyen, and Van-Hai Dinh
    • Journal Title

      Acta Materialia

      Volume: 179 Pages: 215-223

    • DOI

      10.1016/j.actamat.2019.08.025

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Periodically-arrayed ferroelectric nanostructures induced by strain concentration in SrTiO<sub>3</sub>2019

    • Author(s)
      益田 快理*, Le Van Lich, 嶋田 隆広, 北村 隆行
    • Journal Title

      Transactions of the JSME (in Japanese)

      Volume: 85 Issue: 876 Pages: 19-00175-19-00175

    • DOI

      10.1299/transjsme.19-00175

    • NAID

      130007695500

    • ISSN
      2187-9761
    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Electron engineering of metallic multiferroic polarons in epitaxial BaTiO32019

    • Author(s)
      Tao Xu, Takahiro Shimada, Yasumitsu Araki, Masataka Mori, Gen Fujimoto, Jie Wang, Tong-Yi Zhang, and Takayuki Kitamura
    • Journal Title

      npj Computational Materials

      Volume: 5 Issue: 1 Pages: 23-23

    • DOI

      10.1038/s41524-019-0163-6

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Deterministic switching of polarization vortices in compositionally graded ferroelectrics using a mechanical field2018

    • Author(s)
      Le Van Lich, Tinh Quoc Bui, Takahiro Shimada, Takayuki Kitamura, Trong-Giang Nguyen, and Van-Hai Dinh
    • Journal Title

      Physical Review Applied

      Volume: 印刷中

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Giant magnetoelectric effect at the graphone/ferroelectric interface2018

    • Author(s)
      Jie Wang, Yajun Zhang, Mohapatra Prakash Kumar Sahoo, Takahiro Shimada, Takayuki Kitamura, and Tong-Yi Zhang
    • Journal Title

      Scientific Reports

      Volume: 8 Issue: 1 Pages: 12448-12448

    • DOI

      10.1038/s41598-018-30010-x

    • NAID

      120006534641

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Ferroelectric critical size and vortex domain structures of PbTiO_3 nanodots : A density functional theory study2018

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

      Journal of Applied Physics

      Volume: 123 Issue: 11 Pages: 114101-114101

    • DOI

      10.1063/1.5013049

    • Related Report
      2018 Annual Research Report 2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Effect of geometric configuration on the electrocaloric properties of nanoscale ferroelectric materials2018

    • Author(s)
      Xu Hou, Huiyu Li, Takahiro Shimada, Takayuki Kitamura, Jie Wang
    • Journal Title

      Journal of Applied Physics

      Volume: 123 Issue: 12 Pages: 124103-124103

    • DOI

      10.1063/1.5020584

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Continuum thermodynamics of unusual domain evolution-induced toughening effect in nanocracked strontium titanate2018

    • Author(s)
      Le Van Lich, Takahiro Shimada, Jie Wang, Kairi Masuda, Tinh Quoc Bui, Van-Hai Dinh, Takayuki Kitamura
    • Journal Title

      Engineering Fracture Mechanics

      Volume: 190 Pages: 232-244

    • DOI

      10.1016/j.engfracmech.2017.12.030

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Multiferroic phases and transitions in ferroelectric lead titanate nanodots2017

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

      Scientific Reports

      Volume: 7 Issue: 1 Pages: 45373-45373

    • DOI

      10.1038/srep45373

    • NAID

      120006222003

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Multiferroic dislocations in ferroelectric PbTiO32017

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

      Nano Letters

      Volume: 17 Issue: 4 Pages: 2674-2680

    • DOI

      10.1021/acs.nanolett.7b00505

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Antiferroelectric and antiferrodistortive phase transitions in Ruddlesden-Popper Pb2TiO4 from first-principles2017

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

      Coupled System Mechanics

      Volume: 6 Issue: 1 Pages: 29-40

    • DOI

      10.12989/csm.2017.6.1.029

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Phase field simulations on domain switching-induced toughening in ferromagnetic materials2017

    • Author(s)
      Yinuo Shi, Hongjun Yu, Takahiro Shimada, Jie Wang, and Takayuki Kitamura
    • Journal Title

      European Journal of Mechanics - A/Solids

      Volume: 65 Pages: 205-211

    • DOI

      10.1016/j.euromechsol.2017.04.007

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Unusual metallic multiferroic transitions in electron-doped PbTiO32017

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

      Advanced Electronic Materials

      Volume: 3 Issue: 8 Pages: 1700134-1700134

    • DOI

      10.1002/aelm.201700134

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Strain-induced ferroelectricity and lattice coupling in BaSnO3 and SrSnO32017

    • Author(s)
      Yajun Zhang, Jie Wang, Mohapatra Prakash Kumar Sahoo, Takahiro Shimada, and Takayuki Kitamura
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 19 Issue: 38 Pages: 26047-26055

    • DOI

      10.1039/c7cp03952b

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Strain-induced improper ferroelectricity in Ruddlesden-Popper perovskite halides2017

    • Author(s)
      Yajun Zhang, MPK Sahoo, Takahiro Shimada, Takayuki Kitamura, and Jie Wang
    • Journal Title

      Physical Review B

      Volume: 96 Issue: 14 Pages: 144110-144110

    • DOI

      10.1103/physrevb.96.144110

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Ferroelectricity in Ruddlesden-Popper chalcogenide perovskites for photovoltaic application: A role of tolerance factor2017

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

      The Journal of Physical Chemistry Letters

      Volume: 8 Issue: 23 Pages: 5834-5839

    • DOI

      10.1021/acs.jpclett.7b02591

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Presentation] Nontrivial Topological Polarization Field Self-Ordered in Nanoporous Ferroelectrics - A Phase-Field Modeling2019

    • Author(s)
      Takahiro Shimada, Le Van Lich, Takayuki Kitamura, Hiroyuki Hirakata
    • Organizer
      2019 MRS Fall Meeting & Exhibit
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Fracture criteria for nanoscale stress singularity in brittle materials2019

    • Author(s)
      Takahiro Shimada, Takashi Sumigawa, Takayuki Kitamura, Hiroyuki Hirakata
    • Organizer
      Materials Structures & Micromechanics of Fracture (MSMF9)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Size Effects on Creep and Creep Fracture Mechanisms of Single-Crystal Metallic Nanomaterials2019

    • Author(s)
      Hiroyuki Hirakata, Takayuki Nagashima, Kotaro Yamaguchi, Takahiro Shimada
    • Organizer
      2019 MRS Fall Meeting & Exhibit
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] QM/MM modeling of brittle fracture from a dislocation core in SrTiO32018

    • Author(s)
      Takahiro Shimada
    • Organizer
      15th Asia-Pacific Conference on Fracture and Strength
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Shear deformation induces localized chemical reaction of Ti/Si multilayered nanofilms2018

    • Author(s)
      Takahiro Shiraishi
    • Organizer
      15th Asia-Pacific Conference on Fracture and Strength
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Creep properties of submicrometer-sized single-crystal Al2018

    • Author(s)
      Kotaro Yamaguchi
    • Organizer
      15th Asia-Pacific Conference on Fracture and Strength
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Multiferroic polarons in doped perovskite oxides2018

    • Author(s)
      Takahiro Shimada
    • Organizer
      2018 MRS Fall Meeting & Exhibit
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Defect-induced multiferroics with atomic dimensions in nonmagnetic ferroelectrics2017

    • Author(s)
      Takahiro Shimada
    • Organizer
      2017 MRS Fall Meeting & Exhibit
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Ultimately small multiferroics designed by lattice defects in ferroelectrics2017

    • Author(s)
      Takahiro Shimada
    • Organizer
      International Conference on Fracture (ICF14)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 強誘電体PbTiO3中の刃状転位芯による格子寸法マルチフェロイクス2017

    • Author(s)
      嶋田隆広
    • Organizer
      第2回マルチスケール材料力学シンポジウム
    • Related Report
      2017 Annual Research Report
  • [Presentation] SrTiO3中の刃状転位を起点とする破壊に関するQM/MM解析2017

    • Author(s)
      嶋田隆広
    • Organizer
      第22回計算工学講演会
    • Related Report
      2017 Annual Research Report
  • [Presentation] SrTiO3 中の転位芯を起点とする破壊に関する QM/MM 解析2017

    • Author(s)
      嶋田隆広
    • Organizer
      M&M2017材料力学カンファレンス
    • Related Report
      2017 Annual Research Report
  • [Book] Multiphysics in Nanostructures2017

    • Author(s)
      Yoshitaka Umeno, Takahiro Shimada, Yusuke Kinoshita, and Takayuki Kitamura
    • Total Pages
      214
    • Publisher
      Springer Japan
    • ISBN
      9784431565710
    • Related Report
      2017 Annual Research Report
  • [Remarks] 京都大学 研究教育活動データベース

    • URL

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

    • Related Report
      2017 Annual Research Report

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Published: 2017-04-28   Modified: 2021-02-19  

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