Updated on 2025/11/14

写真a

 
mochizuki yasuhide
 
Organization
School of Materials and Chemical Technology Assistant Professor
Title
Assistant Professor
Contact information
メールアドレス
External link

Degree

  • Doctor of Engineering ( 2021.3   Tokyo Institute of Technology )

  • Master of Engineering ( 2018.3   Tokyo Institute of Technology )

  • Bachelor of Engineering ( 2016.3   Tokyo Institute of Technology )

Research Interests

  • First-Principles Calculations

  • Surface

  • Negative Thermal Expansion

  • Symmetry

  • Ferroelectricity

  • Phonon

Education

  • Tokyo Institute of Technology   School of Materials and Chemical Technology   Department of Materials Science and Engineering

    2018.4 - 2021.3

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    Country: Japan

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  • Tokyo Institute of Technology   School of Materials and Chemical Technology   Department of Materials Science and Engineering

    2016.4 - 2018.3

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    Country: Japan

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  • Tokyo Institute of Technology   School of Engineering   Department of Inorganic Materials

    2012.4 - 2016.3

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    Country: Japan

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Research History

  • National Institute of Advanced Industrial Science and Technology   Visiting Researcher

    2025.7 - 2026.3

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    Country:Japan

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  • Institute of Science Tokyo   Department of Materials Science and Engineering   Assistant Professor

    2024.10

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    Country:Japan

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  • Tokyo Institute of Technology   Department of Materials Science and Engineering   Assistant Professor

    2021.4 - 2024.9

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    Country:Japan

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  • Japan Society for the Promotion of Science

    2018.4 - 2021.3

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    Country:Japan

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  • Tokyo Institute of Technology   ACEEES   Research Assistant

    2016.10 - 2018.3

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    Country:Japan

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Professional Memberships

  • The Ceramic Society of Japan

    2022.3

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  • Materials Research Societry of Japan

    2017.11

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  • The Japan Institute of Metals and Materials

    2016.7

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Committee Memberships

  • Ceramic Society of Japan   Editorial committee  

    2024.4   

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    Committee type:Academic society

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Papers

  • Preparation and Antiviral Activity of La2CuO4 and Y2Cu2O5 with Mechanistic Insights from First-Principles Reviewed

    Ryuju Kiribayashi, Kayano Sunada, Toshihiro Isobe, Keiichi Kobayashi, Takeshi Nagai, Hitoshi Ishiguro, Yasuhide Mochizuki*, Akira Nakajima*

    ACS Applied Materials & Interfaces   17 ( 45 )   61872 - 61887   2025.11

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    Authorship:Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acsami.5c17978

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  • Discovery of Biaxial Negative Thermal Expansion in KNbSi2O7 from Computations and Experiments Reviewed

    Hiroki Koiso, Shoei Kawasoe, Jinfu Zhang, Toshihiro Isobe, Akira Nakajima, Yasuhide Mochizuki*

    The Journal of Physical Chemistry C   129 ( 90 )   9509 - 9517   2025.5

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    Authorship:Lead author, Last author, Corresponding author   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpcc.5c01247

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  • Thermal expansion and phase stability of BF3 (B = Sc, Y, La, Al, Ga, In) from first principles Reviewed

    Hiroki Koiso, Suguru Yoshida, Takayuki Nagai, Toshihiro Isobe, Akira Nakajima, Yasuhide Mochizuki*

    Physical Review B   110 ( 6 )   064104   2024.8

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    Authorship:Lead author, Last author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevB.110.064104

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  • Thermal Properties of the Element and Binary Oxides toward Negative Thermal Expansion: A First-Principles Lattice-Dynamics Study Reviewed

    Yasuhide Mochizuki*, Hiroki Koiso, Kaede Nagamatsu, Soungmin Bae, Toshihiro Isobe, Akira Nakajima

    The Journal of Physical Chemistry C   128 ( 1 )   525 - 535   2024.1

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    Authorship:Lead author, Corresponding author   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpcc.3c06507

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  • Mechanism of Negative Thermal Expansion in Monoclinic Cu2P2O7 from First Principles Reviewed

    Yasuhide Mochizuki*†, Kaede Nagamatsu†, Hiroki Koiso, Toshihiro Isobe, Akira Nakajima

    The Journal of Physical Chemistry Letters   15 ( 1 )   156 - 164   2024.1

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    Authorship:Lead author, Corresponding author   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpclett.3c02856

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  • Chemical Aspect of Displacive-Type Ferroaxial Phase Transition from Perspective of Second-Order Jahn–Teller Effect: NASICON Systems as an Example Reviewed

    Takayuki Nagai, Yasuhide Mochizuki, Suguru Yoshida, Tsuyoshi Kimura

    Journal of the American Chemical Society   145 ( 14 )   8090 - 8098   2023.4

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/jacs.3c00797

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  • Chemical Trends of Surface Reconstruction and Band Positions of Nonmetallic Perovskite Oxides from First Principles Reviewed

    Yasuhide Mochizuki*, Ha-Jun Sung, Tomoya Gake, Fumiyasu Oba*

    Chemistry of Materials   35 ( 5 )   2047 - 2057   2023.2

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    Authorship:Lead author, Corresponding author   Publishing type:Research paper (scientific journal)   Publisher:American Chemical Society (ACS)  

    DOI: 10.1021/acs.chemmater.2c03615

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  • Coexisting Mechanisms for the Ferroelectric Phase Transition in Li2SrNb2O7 Reviewed

    Yasuhide Mochizuki, Takayuki Nagai, Hirokazu Shirakuni, Akitoshi Nakano, Fumiyasu Oba, Ichiro Terasaki, Hiroki Taniguchi

    Chemistry of Materials   33 ( 4 )   1257   2021.2

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    Authorship:Lead author   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.chemmater.0c04032

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  • Theoretical exploration of mixed-anion antiperovskite semiconductors M3XN(M=Mg,Ca,Sr,Ba;X=P,As,Sb,Bi) Reviewed

    Yasuhide Mochizuki*, Ha-Jun Sung, Akira Takahashi, Yu Kumagai, Fumiyasu Oba

    Physical Review Materials   4 ( 4 )   044601   2020.4

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    Authorship:Lead author, Corresponding author   Publishing type:Research paper (scientific journal)   Publisher:American Physical Society ({APS})  

    DOI: 10.1103/PhysRevMaterials.4.044601

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  • Phase Transition from Weak Ferroelectricity to Incipient Ferroelectricity in Li2Sr(Nb1–xTax)2O7 Reviewed

    Takayuki Nagai†, Yasuhide Mochizuki†, Hirokazu Shirakuni, Akitoshi Nakano, Fumiyasu Oba, Ichiro Terasaki, Hiroki Taniguchi

    Chemistry of Materials   32 ( 2 )   744 - 750   2020.1

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    Authorship:Lead author   Publishing type:Research paper (scientific journal)   Publisher:American Chemical Society ({ACS})  

    DOI: 10.1021/acs.chemmater.9b04022

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  • Pore structure modulation and surface functionalization boosted adsorption of PFAS on porous carbon: Experimental and theoretical investigations Reviewed

    Bei Zhang, Daiki Moriyama, Thilini Maheshika Herath, Huan Zhao, Yuqiao Bai, Yueming Dang, Wei Liu, Hiromichi Kato, Koichi Yamamoto, Yasuhide Mochizuki, Naoki Arimitsu, Akira Nakajima, Xiaoying Zhu, Baoliang Chen, Manabu Fujii, Toshihiro Isobe

    Journal of Hazardous Materials   2025.10

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.jhazmat.2025.140063

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  • Preparation of La2Sn2O7, Mg2SnO4, and MgSn(OH)6 and their antiviral/antibacterial activities Reviewed

    Ryuju Kiribayashi, Kayano Sunada, Yasuhide Mochizuki, Toshihiro Isobe, Keiichi Kobayashi, Takeshi Nagai, Hitoshi Ishiguro, Akira Nakajima

    Journal of Materials Science: Materials in Medicine   2025.8

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1007/s10856-025-06921-3

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  • Processing and antiviral activity of Cu-modified (Ce0.8,Gd0.2)O2−δ in the dark and under visible light Reviewed

    Nanako Ogawa, Yasuhide Mochizuki, Toshihiro Isobe, Keiichi Kobayashi, Takeshi Nagai, Hitoshi Ishiguro, Akira Nakajima

    Journal of the Ceramic Society of Japan   133   474 - 480   2025.8

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.2109/jcersj2.25065

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  • Impact of Underlying Insulators on the Crystallinity and Antisite Defect Formation in PVD-MoS2 Films Reviewed

    Naoki Matsunaga, Shinya Imai, Takanori Shirokura, Yasuhide Mochizuki, Kazuaki Kuwahata, Kazuo Tsutsui, Kuniyuki Kakushima, Hitoshi Wakabayashi

    IEEE Journal of the Electron Devices Society   13   883 - 891   2025.8

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1109/JEDS.2024.3472062

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  • Diverse surface reconstructions in MAX phases

    Mohammad Khazaei, Mohammad Bagheri, Ahmad Ranjbar, Soungmin Bae, Rasoul Khaledialidusti, Yasuhide Mochizuki, Thomas D. Kühne, Ken-ichi Shudo, Hannes Raebiger, Hannu-Pekka Komsa, Hideo Hosono

    Nanoscale   2025

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1039/D5NR02421H

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  • Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment

    Fumiyasu Oba, Takayuki Nagai, Ryoji Katsube, Yasuhide Mochizuki, Masatake Tsuji, Guillaume Deffrennes, Kota Hanzawa, Akitoshi Nakano, Akira Takahashi, Kei Terayama, Ryo Tamura, Hidenori Hiramatsu, Yoshitaro Nose, Hiroki Taniguchi

    Science and Technology of Advanced Materials   2024.12

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1080/14686996.2024.2423600

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  • Effects of UV illumination on organic dye decomposition activity and antibacterial and antiviral activities of rare earth iodates

    Kazuya Abe, Kayano Sunada, Yasuhide Mochizuki, Toshihiro Isobe, Takeshi Nagai, Hitoshi Ishiguro, Akira Nakajima

    Journal of Materials Science   59 ( 37 )   17558 - 17572   2024.10

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1007/s10853-024-10229-y

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  • Antiviral and antibacterial activities of yttria-stabilized zirconia Reviewed

    Ryuju Kiribayashi, Riku Nakane, Kayano Sunada, Yasuhide Mochizuki, Toshihiro Isobe, Takeshi Nagai, Hitoshi Ishiguro, Akira Nakajima

    Materials Letters   367   136658   2024.7

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.matlet.2024.136658

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  • Degradation of 2-naphthol in water and antibacterial/antiviral activity by Zn2SnO4, ZnSn(OH)6 and Y2Sn2O7 Reviewed

    Riku Nakane, Ryuju Kiribayashi, Kayano Sunada, Yasuhide Mochizuki, Toshihiro Isobe, Sachiko Matsushita, Takeshi Nagai, Hitoshi Ishiguro, Akira Nakajima

    Ceramics International   50   10797 - 10805   2024.4

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.ceramint.2023.12.395

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  • Antibacterial and antiviral activities of transparent PVA coating films prepared by using solutions containing eluted ions from rare earth iodates

    Kazuya Abe, Kayano Sunada, Yasuhide Mochizuki, Toshihiro Isobe, Takeshi Nagai, Hitoshi Ishiguro, Akira Nakajima

    Journal of Coatings Technology and Research   2024

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1007/s11998-024-00979-4

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  • Decomposition of 2-naphthol in water and antiviral activity of CoOx modified (Ce0.8,Bi0.2−y,Lay)O2−δ in the dark

    Natsumi Kobayashi, Kayano Sunada, Yasuhide Mochizuki, Toshihiro Isobe, Sachiko Matsushita, Takeshi Nagai, Hitoshi Ishiguro, Akira Nakajima

    Journal of the Ceramic Society of Japan   131 ( 9 )   590 - 594   2023.9

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    Publishing type:Research paper (scientific journal)   Publisher:Ceramic Society of Japan  

    DOI: 10.2109/jcersj2.23083

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  • Antiviral and antifungal activities of tin molybdenum solid solution oxide prepared using mechanochemical processing

    Tatsunori Sakai, Kayano Sunada, Yasuhide Mochizuki, Toshihiro Isobe, Sachiko Matsushita, Takeshi Nagai, Hitoshi Ishiguro, Akira Nakajima

    Journal of the Ceramic Society of Japan   131 ( 8 )   482 - 487   2023.8

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    Publishing type:Research paper (scientific journal)   Publisher:Ceramic Society of Japan  

    DOI: 10.2109/jcersj2.23097

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  • Superlattice MAX Phases with A-Layers Reconstructed into 0D-Clusters, 1D-Chains, and 2D-Lattices Reviewed

    Mohammad Khazaei, Soungmin Bae, Rasoul Khaledialidusti, Ahmad Ranjbar, Hannu-Pekka Komsa, Somayeh Khazaei, Mohammad Bagheri, Vei Wang, Yasuhide Mochizuki, Mitsuaki Kawamura, Gianaurelio Cuniberti, S. Mehdi Vaez Allaei, Kaoru Ohno, Hideo Hosono, Hannes Raebiger

    The Journal of Physical Chemistry C   127 ( 30 )   14906 - 14913   2023.7

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpcc.3c02233

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  • Decomposition of 2-naphthol in water and its antibacterial and antiviral activities by LaMnO3 and LaCoO3 in the dark Reviewed

    Ryuju Kiribayashi, Kayano Sunada, Yasuhide Mochizuki, Toshihiro Isobe, Sachiko Matsushita, Takeshi Nagai, Hitoshi Ishiguro, Akira Nakajima

    Journal of the Ceramic Society of Japan   131 ( 5 )   117 - 125   2023.5

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    Publishing type:Research paper (scientific journal)   Publisher:Ceramic Society of Japan  

    DOI: 10.2109/jcersj2.22160

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  • Preparation of rare earth iodates and their decomposition activity on organic dyes and antibacterial/antiviral activities Reviewed

    Kazuya Abe, Kayano Sunada, Yasuhide Mochizuki, Toshihiro Isobe, Sachiko Matsushita, Takeshi Nagai, Hitoshi Ishiguro, Akira Nakajima

    Ceramics International   2023.5

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.ceramint.2023.01.060

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  • Processing of Cerium Molybdates by Solid Phase Process and their Antiviral Activity

    Shunta Iwakura, Takuro Ito, Tatsunori Sakai, Kayano Sunada, Yasuhide Mochizuki, Toshihiro Isobe, Sachiko Matsushita, Takeshi Nagai, Hitoshi Ishiguro, Akira Nakajima

    Journal of the Japan Society of Colour Material   96 ( 3 )   96 - 103   2023.3

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    Publishing type:Research paper (scientific journal)   Publisher:Japan Society of Colour Material  

    DOI: 10.4011/shikizai.96.96

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  • Time dependence of the dominant mechanisms of self-propelled droplets by Leidenfrost phenomenon on Zn plate surfaces with and without ZnO nanorods Reviewed

    Takuya Hirosawa, Ken Yamamoto, Munetoshi Sakai, Yasuhide Mochizuki, Toshihiro Isobe, Sachiko Matsushita, Akira Nakajima

    Materials Chemistry and Physics   288   126349   2022.9

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.matchemphys.2022.126349

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  • Antiviral and antifungal activities of lanthanum molybdate and copper molybdate Reviewed

    Tatsunori Sakai, Kayano Sunada, Yasuhide Mochizuki, Toshihiro Isobe, Sachiko Matsushita, Takeshi Nagai, Hitoshi Ishiguro, Akira Nakajima

    Journal of the Ceramic Society of Japan   130 ( 6 )   370 - 375   2022.6

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.2109/jcersj2.22015

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  • Phase variation of ferroelectric Li2Sr1−xCax(Nb1−xTax)2O7 by selective reinforcement in the (Nb,Ta)-O covalent bonds Reviewed

    Akitoshi Nakano, Hirokazu Shirakuni, Takayuki Nagai, Yasuhide Mochizuki, Fumiyasu Oba, Hiroko Yokota, Shogo Kawaguchi, Ichiro Terasaki, Hiroki Taniguchi

    Physical Review Materials   6 ( 4 )   044412   2022.4

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    Publishing type:Research paper (scientific journal)   Publisher:American Physical Society ({APS})  

    DOI: 10.1103/PhysRevMaterials.6.044412

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  • Machine learning models for predicting the dielectric constants of oxides based on high-throughput first-principles calculations Reviewed

    Akira Takahashi, Yu Kumagai, Jun Miyamoto, Yasuhide Mochizuki, Fumiyasu Oba

    Physical Review Materials   4 ( 10 )   103801   2020.10

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevMaterials.4.103801

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  • Surface reconstruction and band alignment of nonmetallic A(II)B(IV)O3 perovskites Reviewed

    Ha-Jun Sung, Yasuhide Mochizuki, Fumiyasu Oba

    Physical Review Materials   4 ( 4 )   044606   2020.4

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    Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevMaterials.4.044606

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  • Strain-engineered Peierls instability in layered perovskite La3Ni2O7 from first principles Reviewed

    Yasuhide Mochizuki, Hirofumi Akamatsu, Yu Kumagai, Fumiyasu Oba

    Physical Review Materials   2 ( 12 )   125001   2018

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    Authorship:Lead author   Publishing type:Research paper (scientific journal)   Publisher:American Physical Society ({APS})  

    DOI: 10.1103/physrevmaterials.2.125001

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  • Polar metallic behavior of strained antiperovskites ACNi3(A=Mg,Zn,and Cd) from first principles Reviewed

    Yasuhide Mochizuki*, Yu Kumagai, Hirofumi Akamatsu, Fumiyasu Oba

    Physical Review Materials   2 ( 12 )   125004   2018

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    Authorship:Lead author, Corresponding author   Publishing type:Research paper (scientific journal)   Publisher:American Physical Society ({APS})  

    DOI: 10.1103/physrevmaterials.2.125004

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MISC

  • First-principles calculations on negative thermal expansion materials and anharmonic terms owing to lattice vibrations Invited

    Yasuhide Mochizuki

    Bulletin of the Ceramic Society of Japan   59 ( 11 )   748 - 752   2024.11

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    Language:Japanese   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

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Presentations

  • Comprehensive First-Principles Lattice Dynamics Study for Thermal Properties of the Element and Binary Oxides toward Negative Thermal Expansion Invited

    Y. Mochizuki, H. Koiso, K. Nagamatsu, S. Bae, T. Isobe, A. Nakajima

    The 39th International Korea-Japan Seminar on Ceramics (KJ-Ceramics 39)  2025.11 

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    Event date: 2025.11

    Language:English   Presentation type:Oral presentation (invited, special)  

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  • Structural exploration of perovskites using first-principles lattice-dynamics calculations Invited

    Y. Mochizuki

    2020.12 

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    Event date: 2020.12

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

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  • Mechanism Elucidation of Phonon-Induced Negative Thermal Expansion from First Principles Invited

    2023.11 

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  • 化学結合に基づくフェロアキシャル物質の探索と構造制御

    永井 隆之, 木村 剛, 望月 泰英, 吉田 傑

    第6回固体化学フォーラム研究会  2024.1 

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    Event date: 2024.1

    Language:Japanese   Presentation type:Poster presentation  

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  • Chemical aspect of displacive-type ferroaxial materials: NASICON systems as an example

    T. Nagai, Y. Mochizuki, S. Yoshida, T. Kimura

    The 14th APCTP Workshop on Multiferroics 

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    Event date: 2023.10

    Language:English   Presentation type:Poster presentation  

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  • Discovery of Biaxial Negative Thermal Expansion Behavior in KNbSi2O7 from Calculations and Experiments

    Yasuhide Mochizuki, Hiroki Koiso, Shoei Kawasoe, Jinfu Zhang, Toshihiro Isobe, Akira Nakajima

    35th Annual Meeting of MRS-J  2025.11 

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  • 第一原理格子動力学計算による二元系フッ化物BF3の構造安定性と熱膨張特性の解析

    小磯 宏喜, 望月 泰英, 磯部 敏宏, 松下 祥子, 中島 章

    日本セラミックス協会2023年年会  2023.3 

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  • Chemical aspect of ferroaxial order: NASICON systems as a case study Invited

    T. Nagai, Y. Mochizuki, S. Yoshida, T. Kimura

    The 21st Taiwan-Japan-Korea Symposium On Strongly Correlated Electron Systems (TJK21)  2023.4 

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  • 有限温度における第一原理格子動力学に基づく立方晶SrTiO3の熱膨張性の解析

    小磯 宏喜, 望月 泰英, 磯部 敏宏, 中島 章

    日本セラミックス協会 第36回秋季シンポジウム  2023.9 

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  • 第一原理格子動力学計算に基づく単斜晶系負熱膨張材料Cu2P2O7の機構解析

    永松 楓, 望月 泰英, 小磯 宏喜, 磯部 敏宏, 中島 章

    日本セラミックス協会 第36回秋季シンポジウム  2023.9 

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  • 第一原理格子動力学計算を用いたダイヤモンド型構造の表面構造探索とバンド位置の評価

    都 勇希, 望月 泰英, 磯部 敏宏, 中島 章

    日本セラミックス協会 第36回秋季シンポジウム  2023.9 

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  • 第一原理計算に基づくB(III)F3における熱膨張挙動と結晶多形の解析

    小磯 宏喜, 望月 泰英, 吉田 傑, 永井 隆之, 磯部 敏宏, 中島 章

    第33回日本MRS年次大会  2023.11 

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  • Ce6M(III)2O15における酸素拡散の活性化エネルギーに関する第一原理計算

    佐藤 紅, 望月 泰英, 磯部 敏宏, 中島 章

    第33回日本MRS年次大会  2023.11 

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  • ハイスループット第一原理格子動力学計算に基づくMAX相の熱特性の機械学習

    川添 照英, 望月 泰英, 磯部 敏宏, 中島 章

    第33回日本MRS年次大会  2023.11 

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  • 第一原理計算に基づく単斜晶系Cu2P2O7における負熱膨張挙動の機構解析

    永松 楓, 望月 泰英, 小磯 宏喜, 磯部 敏宏, 中島 章

    第33回日本MRS年次大会  2023.11 

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  • Temperature-Dependent Phonon-Frequency Change in NASICONs from Raman Spectroscopy Study and First Principles

    Seoyeon Ko, Soungmin Bae, Seokhyun Yoon, Yasuhide Mochizuki

    The 8th Asian Applied Physics Conference  2023.11 

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  • Thermal Expansion and Polymorphism of B(III)F3: A First-Principles Study

    H. Koiso, Y. Mochizuki, S. Yoshida, T. Nagai, T. Isobe, A. Nakajima

    MRM2023/IUMRS-ICA2023  2023.12 

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  • Mechanism of Negative Thermal Expansion in Monoclinic Cu2P2O7: A First-Principles Lattice-Dynamics Study

    K. Nagamatsu, Y. Mochizuki, H. Koiso, T. Isobe, A. Nakajima

    MRM2023/IUMRS-ICA2023  2023.12 

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  • First-Principles Lattice-Dynamics Calculations for Stable Surface Structure Exploration and Band Position of Diamond and Zincblende Structures

    Y. Miyako, Y. Mochizuki, T. Isobe, A. Nakajima

    MRM2023/IUMRS-ICA2023  2023.12 

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  • Thermal Expansion and Phase Stability of Cubic B(III)F3 (B = Sc, Y, La, Al, In, Ga)

    H. Koiso, S. Yoshida, T. Nagai, T. Isobe, A. Nakajima, Y. Mochizuki

    The 14th International Conference on the Science and Technology for Advanced Ceramics (STAC-14)  2024.10 

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  • 第一原理計算によるNASICON AGe2(PO4)3 (A = Li, Na)における相安定性の理論検討

    鈴木 潤, 望月 泰英, 磯部 敏宏, 中島 章

    第34回日本MRS年次大会  2024.12 

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  • 第一原理計算及び特殊擬ランダム構造による岩塩型構造ABO2(A, B = Mg, Zn, Cu, Ni, Co)の固溶度の理論検討

    三浦 英士, 望月 泰英, 磯部 敏宏, 中島 章

    第34回日本MRS年次大会  2024.12 

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  • 群論から紐解く結晶の化学結合解析

    小磯 宏喜, Hempelmann Jan, 磯部 敏宏, 中島 章, 望月 泰英

    第34回日本MRS年次大会  2024.12 

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  • 第一原理計算によるSi表面の安定構造探索とバンド位置の理論検討

    都 勇希, 望月 泰英, 磯部 敏宏, 中島 章

    第34回日本MRS年次大会  2024.12 

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  • 三価カチオンをドープしたCeO2における固溶体形成エネルギーと酸素拡散活性化エネルギーの第一原理計算

    佐藤 紅, 望月 泰英, 裵 星旻, 磯部 敏宏, 中島 章

    第34回日本MRS年次大会  2024.12 

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  • 第一原理格子動力学計算に基づく単斜晶系Cu2P2O7における負熱膨張挙動の機構解析

    永松 楓, 望月 泰英, 小磯 宏喜, 磯部 敏宏, 中島 章

    第62回セラミックス基礎科学討論会  2025.1 

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  • 熱的揺らぎに起因する非調和性と固体の熱膨張の関係性

    小磯 宏喜, 磯部 敏宏, 中島 章, 望月 泰英

    第63回セラミックス基礎科学討論会  2025.1 

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  • 第一原理格子動力学計算に基づくダイヤモンド型構造の表面構造探索とバンド位置の理論予測

    都 勇希, 望月 泰英, 磯部 敏宏, 中島 章

    第63回セラミックス基礎科学討論会  2025.1 

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  • Band Alignment and Reconstruction of ABO3 (001) Surfaces

    H.-J. Sung, Y. Mochizuki, F. Oba

    The 22nd Asian Workshop on First-Principles Electronic Structure Calculations  2019.10 

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  • Peierls Instability of a Layered Perovskite La3Ni2O7 under Biaxial Compressive Strain via First-Principles Calculations

    Y. Mochizuki, H. Akamatsu, Y. Kumagai, F. Oba

    Car-Parrinello Molecular Dynamics 2017  2017.10 

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  • Metal-Insulator Transition Induced by Biaxial Compressive Strain in La3Ni2O7: A First-Principles Study

    望月 泰英, 赤松 寛文, 熊谷 悠, 大場 史康

    第27回日本MRS年次大会  2017.12 

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  • First-Principles Study of Compressive Strain-Induced Metal-Insulator Transition in La3Ni2O7

    Y. Mochizuki, H. Akamatsu, Y. Kumagai, F. Oba

    The 6th International Education Forum on Environment and Energy Science  2017.12 

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  • Peierls Instability of Layered Perovskite La3Ni2O7 under Epitaxial Strain from First Principles

    望月 泰英, 赤松 寛文, 熊谷 悠, 大場 史康

    第56回セラミックス基礎科学討論会  2018.1 

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  • First-Principles Study of Structural Distortion in a Layered Perovskite La3Ni2O7

    Y. Mochizuki, H. Akamatsu, Y. Kumagai, F. Oba

    The International Symposium on Visualization in Joining & Welding Science through Advanced Measurements and Simulation  2016.10 

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  • Structural Instability in a Layered Perovskite La3Ni2O7 : A First Principles Study

    望月 泰英, 赤松 寛文, 熊谷 悠, 大場 史康

    第26回日本MRS年次大会  2016.12 

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  • 第一原理計算による層状ペロブスカイトLa3Ni2O7の面内歪下における安定結晶構造探索

    望月 泰英, 赤松 寛文, 熊谷 悠, 大場 史康

    日本金属学会2017年春期講演大会  2017.3 

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  • Metal-Insulator Phase Transition Induced by Biaxial Compressive Strain in La3Ni2O7: A First-Principles Study

    Y. Mochizuki, H. Akamatsu, Y. Kumagai, F. Oba

    The 10th International Conference on the Science and Technology for Advanced Ceramics (STAC-10)  2017.8 

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  • Metal-Insulator Transition with Structural Distortion in a Layered Perovskite La3Ni2O7: A First-Principles Study

    Y. Mochizuki, H. Akamatsu, Y. Kumagai, F. Oba

    Frontiers in Materials Science 2017  2017.9 

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  • First-Principles Study of Strain-Induced Metal-Insulator Transition in a Lanthanum Nickelate Layered Perovskite

    Y. Mochizuki, H. Akamatsu, Y. Kumagai, F. Oba

    International Conference on Materials and Systems for Sustainability 2017  2017.9 

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  • 第一原理計算による層状ペロブスカイト酸化物の基底状態構造探索

    望月 泰英, 赤松 寛文, 熊谷 悠, 大場 史康

    日本金属学会2016年秋期講演大会  2016.9 

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  • Two Coexisting Mechanisms for Ferroelectric Phase Transition in Li2SrNb2O7

    Y. Mochizuki, T. Nagai, H. Shirakuni, A. Nakano, F. Oba, I. Terasaki, H. Taniguchi

    Materials Research Meetings 2021  2021.12 

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  • Effects of chemical composition and surface reconstruction on band alignment of perovskite oxides

    H.-J. Sung, Y. Mochizuki, F. Oba

    Materials Research Meeting 2019  2019.12 

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  • Theoretical exploration of mixed-anion antiperovskites

    Y. Mochizuki, H.-J. Sung, A. Takahashi, Y. Kumagai, F. Oba

    The 3rd workshop in FY2019 in the Tokyo Tech - UCL - McGill core-to-core collaboration Defect Functionalized Sustainable Energy Materials: From Design to Devices Application  2020.2 

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  • 窒化イットリウムの点欠陥に関する第一原理計算

    早川 周作, 原田 航, 望月 泰英, 高橋 亮, 熊谷 悠, 大場 史康

    日本金属学会2020年春期講演大会  2020.3 

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  • 擬Ruddlesden-Popper型酸化物Li2SrNb2O7の元素置換効果

    白邦 裕千, 永井 隆之, 望月 泰英, 大場 史康, 中埜 彰俊, 寺崎 一郎, 谷口 博基

    第75回日本物理学会年次大会  2020.3 

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  • 第一原理計算によるアンチペロブスカイトの歪誘起ポーラーメタル相の理論予測

    望月 泰英, 熊谷 悠, 赤松 寛文, 大場 史康

    日本金属学会2020年春期講演大会  2020.3 

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  • 第一原理格子動力学計算を用いたペロブスカイト物質の構造探索

    望月 泰英, 赤松 寛文, 熊谷 悠, Ha-Jun Sung, 高橋 亮, 永井 隆之, 谷口 博基, 大場 史康

    第40回電子材料研究討論会  2020.11 

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  • Two Coexisting Mechanisms in Weak Ferroelectricity of Li2SrNb2O7

    Y. Mochizuki, T. Nagai, H. Shirakuni, A. Nakano, F. Oba, I. Terasaki, H. Taniguchi

    The 12th International Conference on the Science and Technology for Advanced Ceramics (STAC-12)  2021.7 

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  • Stable Structure Search for Pnictide Antiperovskites

    2019.11 

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  • Effects of Surface Reconstruction on Band Alignment in Perovskite Oxides

    ソン ハジュン, 望月 泰英, 大場 史康

    第29回日本MRS年次大会  2019.11 

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  • Strain-induced Peierls transition and polar metal phases in Ni-based perovskites

    望月 泰英, 熊谷 悠, 赤松 寛文, 大場 史康

    第3回動的平均場近似計算に関する情報交流会  2019.12 

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  • 第一原理計算によるアンチペロブスカイトのポーラーメタル相の予測

    望月 泰英, 熊谷 悠, 赤松 寛文, 大場 史康

    第28回日本MRS年次大会  2018.12 

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  • Polar metallic behavior in strained antiperovskites: A first-principles study

    Y. Mochizuki, Y. Kumagai, H. Akamatsu, F. Oba

    First Annual Symposium of the Tokyo Tech - UCL - McGill core-to-core collaboration Defect Functionalized Sustainable Energy Materials: From Design to Devices Application  2019.2 

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  • Polar-Metal Phases in Strained Antiperovskites: A First-Principles Study

    Y. Mochizuki, Y. Kumagai, H. Akamatsu, F. Oba

    The 6th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC-6)  2019.6 

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  • 酸化物誘電率計算データベースと機械学習による誘電率予測モデルの構築

    高橋 亮, 熊谷 悠, 宮本 惇, 望月 泰英, 大場 史康

    日本金属学会2019年秋季大会  2019.9 

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  • Machine Learning Model for Predicting Dielectric Constants of Oxides

    A. Takahashi, Y. Kumagai, J. Miyamoto, Y. Mochizuki, F. Oba

    The 4th International Symposium on Creation of Life Innovation Materials for Interdisciplinary and International Researcher Development (iLIM-4)  2019.10 

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  • Ground-State Structure Search for Pnictide Antiperovskites

    Y. Mochizuki, H.-J. Sung, A. Takahashi, Y. Kumagai, F. Oba

    The 22nd Asian Workshop on First-Principles Electronic Structure Calculations  2019.10 

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Awards

  • Silver Prize Poster Award, The 15th International Conference on the Science and Technology for Advanced Ceramics (STAC-15)

    2025.10   Institute of Science Tokyo  

    M. Suzuki, M. Obata, T. Kotani, T. Soma, T. Isobe, A. Nakajima, Y. Mochizuki*

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  • Silver Prize Poster Award, The 15th International Conference on the Science and Technology for Advanced Ceramics (STAC-15)

    2025.10   Institute of Science Tokyo  

    K. Sato, T. Isobe, A. Nakajima, Y. Mochizuki*

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  • 優秀講演賞

    2023.9   日本セラミックス協会  

    小磯 宏喜, 望月 泰英*, 磯部 敏宏, 中島 章

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  • 最優秀ポスター発表賞

    2023.9   日本セラミックス協会  

    永松 楓, 望月 泰英*, 小磯 宏喜, 磯部 敏宏, 中島 章

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  • Tokyo Tech Challenging Research Award

    2023.8   Tokyo Institute of Technology  

    Yasuhide Mochizuki

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  • Award for Encouragement of Research in the 32nd Annual Meeting of MRS-J Symposium D-2

    2023.1   Materials Research Society of Japan  

    Y. Mochizuki, R. Kaneda, S. Bae, T. Isobe, S. Matsushita, A. Nakajima

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  • IUMRS-ICYRAM 2022, Young Researcher Award Silver Prize

    2022.9   Materials Research Society of Japan  

    Y. Mochizuki, T. Nagai, H. Shirakuni, A. Nakano, F. Oba, I. Terasaki, H. Taniguchi

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  • Seiichi Teshima Research Award

    2022.3   Tokyo Institute of Technology  

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  • Award for Encouragement of Research in the 28th Annual Meeting of MRS-J Symposium D-2

    2019.2  

    Y. Mochizuki, Y. Kumagai, H. Akamatsu, F. Oba

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  • World Young Fellow Meeting 2018 Good Presentation Award

    2018.1  

    Y. Mochizuki, H. Akamatsu, Y. Kumagai, F. Oba

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  • 2023年年会 優秀ポスター発表賞

    2023.5   日本セラミックス協会  

    小磯 宏喜, 望月 泰英*, 磯部 敏宏, 松下 祥子, 中島 章

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Research Projects

  • Chemical bondings in solids from symmetrical analyses and exploration of stable surface structures

    2025.7 - 2026.3

    National Institute of Advanced Industrial Science and Technology  KAKUSEI project 

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount:\3000000 ( Direct Cost: \3000000 )

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  • 非調和定数の第一原理計算とその負熱膨張材料への展開

    Grant number:25K01498  2025.4 - 2029.3

    日本学術振興会  科学研究費助成事業  基盤研究(B)

    望月 泰英

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    Grant amount:\18460000 ( Direct Cost: \14200000 、 Indirect Cost:\4260000 )

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  • 第一原理計算によるCeO2の酸素空孔形成エネルギーと酸素移動活性化エネルギーのドーパント依存性の調査

    2023.12 - 2025.3

    大倉和親記念財団  2023年度研究助成 

    望月 泰英

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    Grant amount:\1500000 ( Direct Cost: \1500000 )

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  • 格子振動由来の負熱膨張性の統一的機構の解明

    2023.7 - 2024.3

    東京工業大学  2023年度東工大挑戦的研究賞 

    望月 泰英

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    Grant type:Competitive

    Grant amount:\2600000 ( Direct Cost: \2600000 )

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  • 超高分解能質量分析を駆使した変換生成物汚染実態解明とそれに基づく水質管理法の開発

    Grant number:23823053  2023.4 - 2027.3

    日本学術振興会  科学研究費助成事業  国際共同研究加速基金(国際共同研究強化(B))

    藤井 学, 權 垠相, 磯部 敏宏, 望月 泰英

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  • Development of new amorphous inorganic antiviral materials for game-changing from vaccine reliance

    Grant number:22K18882  2022.6 - 2025.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research Grant-in-Aid for Challenging Research (Exploratory)  Grant-in-Aid for Challenging Research (Exploratory)

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    Grant amount:\6500000 ( Direct Cost: \5000000 、 Indirect Cost:\1500000 )

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  • インシリコ材料探索に向けた低熱・負熱膨張材料の系統的計算と機構解明

    2022.4 - 2025.3

    日本板硝子材料工学助成会  令和4年度(第44回)国内研究助成事業 

    望月 泰英

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount:\1200000 ( Direct Cost: \1200000 )

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  • 格子振動に由来する負熱膨張材料の機構解析と設計指針創出

    Grant number:22K14471  2022.4 - 2025.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research Grant-in-Aid for Early-Career Scientists  Grant-in-Aid for Early-Career Scientists

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    Grant amount:\4030000 ( Direct Cost: \3100000 、 Indirect Cost:\930000 )

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  • 第一原理計算によるリン酸化合物の負熱膨張性の機構解明と材料探索

    2022.4 - 2023.3

    池谷科学技術振興財団  2022年度 単年度研究助成 

    望月 泰英

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    Grant amount:\1000000 ( Direct Cost: \900000 、 Indirect Cost:\100000 )

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  • 地球上に豊富な元素で構成される負熱膨張材料の機構解析と実験実証

    2022.1 - 2023.3

    日立財団  倉田奨励金 

    望月 泰英

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    Grant amount:\1000000 ( Direct Cost: \1000000 )

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  • 第一原理計算による層状ペロブスカイトの面内歪下新規物性探索とその合成

    Grant number:18J21747  2018.4 - 2021.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research Grant-in-Aid for JSPS Fellows  Grant-in-Aid for JSPS Fellows

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    Grant amount:\2200000 ( Direct Cost: \2200000 )

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  • Exploration of polar metal materials by first-principles calculations

    Grant number:17K19172  2017.6 - 2019.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Challenging Research (Exploratory)

    Akamatsu Hirofumi, Gopalan Venkatraman, Mochizuki Yasuhide

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    Grant amount:\6500000 ( Direct Cost: \5000000 、 Indirect Cost:\1500000 )

    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.

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Teaching Experience

  • Exercise of Inorganic Materials Science

    2025.12 - 2026.2 Institution:Institute of Science Tokyo

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  • Materials Science Laboratory I

    2025.6 - 2025.7 Institution:Institute of Science Tokyo

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  • Ceramics Laboratory I

    2025.4 - 2025.5 Institution:Institute of Science Tokyo

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  • Exercise of Inorganic Materials Science

    2024.12 - 2025.2 Institution:Institute of Science Tokyo

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  • Materials simulation

    2024.10 - 2024.11 Institution:Institute of Science Tokyo

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  • Materials Science Laboratory I

    2024.6 - 2024.7 Institution:Tokyo Institute of Technology

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  • Research opportunity in Laboratories (MAT) C

    2024.4 - 2024.6 Institution:Tokyo Institute of Technology

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  • Materials and Chemical Technology Literacy

    2024.4 - 2024.5 Institution:Tokyo Institute of Technology

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  • Materials Science Laboratory III

    2023.12 - 2024.2 Institution:Tokyo Institute of Technology

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  • Research opportunity in Laboratories (MAT) C

    2023.4 - 2023.6 Institution:Tokyo Institute of Technology

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  • Materials and Chemical Technology Literacy

    2023.4 - 2023.5 Institution:Tokyo Institute of Technology

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  • Research opportunity in Laboratories (MAT) C

    2022.4 - 2022.6 Institution:Tokyo Institute of Technology

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  • Materials and Chemical Technology Literacy

    2022.4 - 2022.5 Institution:Tokyo Institute of Technology

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  • Ceramics Laboratory I

    2022.4 - 2022.5 Institution:Tokyo Institute of Technology

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  • Materials Science Laboratory III

    2021.12 - 2022.2 Institution:Tokyo Institute of Technology

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  • Research opportunity in Laboratories (MAT) C

    2021.4 - 2021.6 Institution:Tokyo Institute of Technology

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  • Materials and Chemical Technology Literacy

    2021.4 - 2021.5 Institution:Tokyo Institute of Technology

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