• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Design of novel hexagonal functional materials by atomic level simulation

Research Project

Project/Area Number 19K05246
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 29010:Applied physical properties-related
Research InstitutionTokyo Institute of Technology

Principal Investigator

Das Hena  東京工業大学, 科学技術創成研究院, 特任准教授 (60836170)

Project Period (FY) 2019-04-01 – 2022-03-31
Project Status Completed (Fiscal Year 2021)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2021: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2020: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2019: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
KeywordsMagnetoelectric effect / Condensed matter theory / Magnetism / Spintronics / Transition metal oxides / High-Tc magnetism / Materials physics / Magnetoelectricity / Quantum modelling / Magnetic semiconductors / Frustrated magnets / Ferroelectricity / Hexagonal complex oxides / Theory of materials / magnetic semiconductors / frustrated magnets / magnetoelectricity / ferroelectricity
Outline of Research at the Start

The main objective of the proposed research project is to design new hexagonal transition metal (TM) based functional materials through quantum mechanical calculations and atomistic simulations. In this proposed research program, we aim to investigate the stability of atomic ordered/disordered phases and their properties of binary hexagonal rare-earth (R) transition metal (M, M') oxides [R(MM')O4], (1) in the limit of strong spin orbit interaction, (2) in the formation of mixed anion polyhedral and (3) in the change of d-level occupancy.

Outline of Final Research Achievements

The project aims to design magnetic materials with large magnetization and novel magnetoelectric (ME) coupling using computational simulations by exploring YMnO3 type hexagonal oxides and systems having related crystal structures. The findings are as follows; 1.An idea to realize novel non-collinear ferrimagnetic orders with potential electric field-controlled spin-reorientation (SR) transitions and 180° ME switching in LuFeO3 type systems (Under review, arXiv:2203.03841). 2.A probable microscopic mechanism to explain the RT multiferroic (MF) behavior of the (LuFeO3)m/(LuFe2O4)1 superlattices (Nat Commun 11, 5582 (2020)). 3.A predicted correlation between the spin-state and the MF properties of Co-doped BiFeO3 (Phys. Rev. Materials 6, 064401 (2022)). 4.Microscopic models of SR transitions in orthoferrites and orthochromites (Phys. Rev. Materials 5, 124416 (2021),Nat Commun 12, 1917 (2021)). 5. Design of prospective RT magnetic polar metals (Chem. Mater.33, 1594 (2021)).

Academic Significance and Societal Importance of the Research Achievements

Our research provides a possible answer to the present quest for the multiferroic and Magnetoelectric system that can exhibit large magnetization and efficient magnetization control by the external means, for the potential application in novel devices such as voltage-controllable magnetic memories.

Report

(4 results)
  • 2021 Annual Research Report   Final Research Report ( PDF )
  • 2020 Research-status Report
  • 2019 Research-status Report
  • Research Products

    (18 results)

All 2021 2020 2019 Other

All Journal Article (8 results) (of which Int'l Joint Research: 8 results,  Peer Reviewed: 6 results,  Open Access: 2 results) Presentation (7 results) (of which Int'l Joint Research: 4 results,  Invited: 2 results) Remarks (3 results)

  • [Journal Article] Exploring the possible origin of the spin reorientation transition in NdCrO32021

    • Author(s)
      Hena Das, Alejandro F. Rebola, and Tanusri Saha-Dasgupta
    • Journal Title

      Physical Review Materials

      Volume: 5 Issue: 12 Pages: 124416-124416

    • DOI

      10.1103/physrevmaterials.5.124416

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Observation of novel charge ordering and spin reorientation in perovskite oxide PbFeO32021

    • Author(s)
      Ye Xubin、Zhao Jianfa、Das Hena、Sheptyakov Denis、Yang Junye、et. al.
    • Journal Title

      Nature Communications

      Volume: 12 Issue: 1 Pages: 1917-1917

    • DOI

      10.1038/s41467-021-22064-9

    • Related Report
      2021 Annual Research Report 2020 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Investigation into Cation-Ordered Magnetic Polar Double Perovskite Oxides2021

    • Author(s)
      Shaikh Monirul、Fathima Aafreen、Swamynadhan M. J.、Das Hena、Ghosh Saurabh
    • Journal Title

      Chemistry of Materials

      Volume: 33 Issue: 5 Pages: 1594-1606

    • DOI

      10.1021/acs.chemmater.0c02976

    • Related Report
      2021 Annual Research Report 2020 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Site-specific spectroscopic measurement of spin and charge in (LuFeO3)m/(LuFe2O4)1 multiferroic superlattices2020

    • Author(s)
      Fan Shiyu、Das Hena、Rebola Alejandro、Smith Kevin A.、Mundy Julia、Brooks Charles、Holtz Megan E.、Muller David A.、Fennie Craig J.、Ramesh Ramamoorthy、Schlom Darrell G.、McGill Stephen、Musfeldt Janice L.
    • Journal Title

      Nature Communications

      Volume: 11 Issue: 1 Pages: 5582-5582

    • DOI

      10.1038/s41467-020-19285-9

    • Related Report
      2020 Research-status Report
    • Open Access / Int'l Joint Research
  • [Journal Article] Lithium Ion Conduction in a Cation-Deficient Quadruple Perovskite LiCuTa3O9 Epitaxial Thin Film: Theoretical and Experimental Investigations2020

    • Author(s)
      Ohashi Kotaro、Shigematsu Kei、Das Hena、Yamamoto Kazumasa、Tsukasaki Hirofumi、Mori Shigeo、Azuma Masaki
    • Journal Title

      Chemistry of Materials

      Volume: 32 Issue: 22 Pages: 9753-9760

    • DOI

      10.1021/acs.chemmater.0c03635

    • Related Report
      2020 Research-status Report
    • Int'l Joint Research
  • [Journal Article] Stabilized Charge, Spin, and Orbital Ordering by the 6s2 Lone Pair in Bi0.5Pb0.5MnO32020

    • Author(s)
      Wakazaki Shogo、Nishikubo Takumi、Sakai Yuki、Shigematsu Kei、Das Hena、Zhang Depei、Zhang Qiang、Matsuda Masaaki、Azuma Masaki
    • Journal Title

      Inorganic Chemistry

      Volume: 59 Issue: 18 Pages: 13390-13397

    • DOI

      10.1021/acs.inorgchem.0c01748

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Polar-Nonpolar Phase Transition Accompanied by Negative Thermal Expansion in Perovskite-Type Bi1-xPbxNiO32019

    • Author(s)
      Yuki Sakai, Takumi Nishikubo, Takahiro Ogata, Hayato Ishizaki, Takashi Imai, Masaichiro Mizumaki, Takashi Mizokawa, Akihiko Machida, Tetsu Watanuki, Keisuke Yokoyama, Yoichi Okimoto, Shin-ya Koshihara, Hena Das and Masaki Azuma
    • Journal Title

      Chemistry of Materials

      Volume: 31 Issue: 13 Pages: 4748-4758

    • DOI

      10.1021/acs.chemmater.9b00929

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Strain Manipulation of Magnetic Anisotropy in Room-Temperature Ferrimagnetic Quadruple Perovskite CeCu3Mn4O122019

    • Author(s)
      Kei Shigematsu, Keisuke Shimizu, Kazumasa Yamamoto, Takumi Nishikubo, Yuki Sakai, Sergey A. Nikolaev, Hena Das, and Masaki Azuma
    • Journal Title

      ACS Appl. Electron. Mater.

      Volume: 1 Issue: 12 Pages: 2514-2521

    • DOI

      10.1021/acsaelm.9b00547

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Presentation] Engineering 180 degree magnetoelectric switching phenomena and enhanced magnetization in hexagonal ferrites through carrier doping2021

    • Author(s)
      Hena Das
    • Organizer
      The Japan Society of Applied Physics (JSAP) Spring meeting 2022
    • Related Report
      2021 Annual Research Report
  • [Presentation] Microscopic origin of near room-temperature multiferroic phenomena in (LuFeO3)m/(LuFe2O4)1 superlattices2020

    • Author(s)
      Hena Das
    • Organizer
      INTERNATIONAL WORKSHOP AND CONFERENCE ON EVOLUTION OF ELECTRONIC STRUCTURE THEORY & EXPERIMENTAL REALIZATION (EESTER-2020)
    • Related Report
      2020 Research-status Report
    • Invited
  • [Presentation] Unravelling near room temperature multiferroic phenomena in the hole doped LuFe2O4 based superlattices2019

    • Author(s)
      Hena Das
    • Organizer
      Japan Society of Applied Physics (JSAP) Autumn Meeting
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] Exploring the potential of Quadruple Perovskites for Fast Lithium-ion transport2019

    • Author(s)
      Hena Das
    • Organizer
      ACCMS: International Conference on Materials Genome
    • Related Report
      2019 Research-status Report
    • Invited
  • [Presentation] PbMnO3の電荷分布再検討2019

    • Author(s)
      若崎翔吾, Hena Das, 山本樹, 酒井雄樹, 西久保匠, 東正樹, 町田晃彦, 綿貫徹
    • Organizer
      日本物理学会 2019年秋季大会(物性)
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] LiCuTa3O9薄膜の異方的なリチウムイオン伝導2019

    • Author(s)
      大橋 孔太郎,山本 一理,重松 圭,Hena Das,東 正樹
    • Organizer
      第45回 固体イオニクス討論会
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] 新規Li イオン伝導体Li4O(Br,F)2 の合成及び構造解析2019

    • Author(s)
      若崎翔吾,重松圭,山本隆文,Hena Das,東正樹,Guowei Zhao,鈴木耕太,菅野了次,Randy Jalem,館山佳尚
    • Organizer
      日本セラミックス協会2020年年会
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Remarks] Unusual magnetic transition in perovskite oxide

    • URL

      https://www.eurekalert.org/pub_releases/2021-03/tiot-sou032921.php

    • Related Report
      2021 Annual Research Report
  • [Remarks] 鉄酸鉛の特異な電荷分布を解明 電荷秩序が磁化の方向変化を誘起、負熱膨張への展開も

    • URL

      https://www.wrhi.iir.titech.ac.jp/news/announcement/10508/

    • Related Report
      2021 Annual Research Report
  • [Remarks] Improper ferroelectricity and ferrimagnetism

    • URL

      https://doi.org/10.48550/arXiv.2203.03841

    • Related Report
      2021 Annual Research Report

URL: 

Published: 2019-04-18   Modified: 2023-01-30  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi