Design of novel hexagonal functional materials by atomic level simulation
| Project/Area Number |
19K05246
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Review Section |
Basic Section 29010:Applied physical properties-related
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| Research Institution | Tokyo Institute of Technology |
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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)
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| Project Period (FY) |
2019-04-01 – 2022-03-31
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| Project Status |
Completed (Fiscal Year 2021)
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| 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)
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| Keywords | Magnetoelectric 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 |
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| 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.
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| 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)).
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| 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.
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Report
(4 results)
Research Products
(18 results)
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[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
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Journal Title
Chemistry of Materials
Volume: 31
Issue: 13
Pages: 4748-4758
DOI
Related Report
Peer Reviewed / Int'l Joint Research
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[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
Int'l Joint Research
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