In this laboratory, we study the structure of materials and their micro and macroscopic properties from electronic, atomic and molecular aspects, and aim to connect this expertise to development of various innovative materials, and become pioneers in the area of materials physics.


Day by day our lives, societies, and the world around us are becoming increasingly more rich, comfortable and convenient. Still, the earth faces many challenging environmental problems and complex issues such as aging societies and we have to tackle these head on to solve them.

In the laboratory, we study the structure of materials and their micro and macroscopic properties from electronic, atomic and molecular aspects, and aim to connect this expertise to development of various innovative materials, and become pioneers in the area of materials science.



Parallel Computer

This is a parallel computer used in our laboratory.

Stereo microscopes

These are used to check the conditions of samples. We have one stereo microscopes.

Imaging Box

This enables us to take nice pictures of small and beautiful objects such as crystals or jewelries.

Water Purification System

This enables purification of water.

Low Speed Precision Cutters

These are used for cutting various types of materials with minimal deformation. We have two cutters.

Precision polishing machines

These are used to polish brittle materials. We have six polishing machines.

Ion Milling Systems

These can produce high-quality TEM specimens with electron transparency.

Magnetron Sputter Coater

This enables nanoscale thin film deposition on the surface of samples.

Precision universal testing machine

This is used to deform materials with measuring displacements and loads.

Semiconductor Parameter Analyzer

This is used for electrical characterization of semiconducting or insulating materials.

Low-Noise Vacuum Prober station

This is used to measure electric properties of materials from low temperature to high temperature.


This enables scientific measurement of reflection and transmission properties of samples as a function of wavelength.

Time-resolved Spectroscopy Equipment

This is used to measure weak phosphorescence spectra and the lifetime.

Xenon Light Sources

This is used to irradiate lights of the specific wavelength domain to materials. We have two xenon light sources.

Draft Chamber

This is a local exhaust ventilation, which is used to treat toxic chemical substances.


  • Accurate prediction of grain boundary structures and energetics in CdTe: A machine-learning potential approach,
    T. Yokoi*, K. Adachi, S. Iwase, K. Matsunaga,
    Physical Chemistry Chemical Physics, — (–), —–—, accepted Dec. 2021 

  • Artificial-neural-network potential for predicting grain-boundary properties in compound semiconductors ,
    T. Yokoi, K. Matsunaga,
    The MRS-Japan主催 Materials Research Meeting 2021 (MRM 2021), (Yokohama, Japan) Hybrid
    13 – 16 Dec. 2021, Poster

  • Electronic and atomic structures of crystal defect cores determining peculiar materials properties,
    K. Matsunaga,
    14th Pacific Rim Conference on Ceramic and Glass Technology (PACRIM 14), (Virtual)
    13 – 16 Dec. 2021, Invited talk


    Artificial-neural-network interatomic potentials for predicting grain boundary structure and its physical properties,
    T. Yokoi, K. Adachi, Y. Oshima, K. Matsunaga,
    14th Pacific Rim Conference on Ceramic and Glass Technology (PACRIM 14), (Virtual)
    13 – 16 Dec. 2021, Invited talk

  • Effect of La vacancies on the oxide-ion conduction in lanthanum silicate apatites,
    Y. Ogura*, T. Yokoi, K. Fujii, M. Yashima, K. Matsunaga,
    Solid State Ionics 373 (2021) 115793, Dec. 2021

  • Preferential Growth Mode of Large-Sized Vacancy Clusters in Silicon: A Neural-Network Potential and First-Principles Study,
    T. Ushiro, T. Yokoi, Y. Noda*, E. Kamiyama, M. Ohbitsu, H. Nagakura, K. Sueoka*, K. Matsunaga,
    The Journal of Physical Chemistry C, 125 (48), 26869–26882, Dec. 2021

  • Grain-size dependence and anisotropy of nanoscale thermal transport in MgO,
    S. Fujii*, K. Funai, T. Yokoi, M. Yoshiya,
    Applied Physics Letters, 119 (23), 231604, Published Online: 07 December 2021

  • First-principles based theoretical calculations of atomic structures of hydroxyapatite surfaces and their charge states in contact with aqueous solutions,
    T. Saito*, T. Yokoi, A. Nakamura, K. Matsunaga,
    RSC Advances, 2021, 11 (54)
    , 34004–34014, Published online Oct. 2021 

  • Segregation mechanism of arsenic dopants at grain boundaries in silicon,
    Y. Ohno*, T. Yokoi, Y. Shimizu, J. Ren, K. Inoue, Y. Nagai, K. Kutsukake, K. Fujiwara, A. Nakamura, K. Matsunaga, H. Yoshida,
    Science and Technology of Advanced Materials: Methods, 1 (1), 169–180, Published online: Sep. 2021 

  • Differential clustering of self-interstitials during Si crystal growth,
    E. Kamiyama*, T. Yokoi, Y. Noda, K. Sueoka,
    Journal of Crystal Growth, 574
    , 126313, Nov. 2021 

  • Direct imaging of atomistic grain boundary migration,
    J. Wei, B. Feng*, R. Ishikawa, T. Yokoi, K. Matsunaga, N. Shibata, Y. Ikuhara,
    Nature Materials ,20 (7), 951–955, July 2021 

  • Conceptual Framework for Dislocation Modified Conductivity in Oxide Ceramics Deconvoluting Mesoscopic Structure, Core, and Space Charge Exemplified for SrTiO3,
    L. Porz*, T. Frömling, A. Nakamura, N. Li, R. Maruyama, K. Matsunaga, P. Gao, H. Simons, C. Dietz, M. Rohnke, J. Janek, J. Rödel*,
    ACS Nano, 15 (6), 9355-9367, June 2021

  • Nitriding synthesis and structural change of phosphorus nitrides at high pressures,
    K. Niwa*, Y. Iijima, M. Ukita, R. Toda, K. Toyoura, T. Sasaki, K. Matsunaga, N.A. Gaida, M. Hasegawa,
    Journal of Raman Spectroscopy, 52 (5), 1064–1072, May 2021 

  • An origin of excess vibrational entropies at grain boundaries in Al, Si and MgO: a first-principles analysis with lattice dynamics,
    T. Yokoi*, K. Ikawa, A. Nakamura, K. Matsunaga,

    Physical Chemistry Chemical Physics,2021, 23 (16), 10018-10129, May 2021

  • Dislocation-toughened ceramics,
    L. Porz*, A. J. Klomp, X. Fang, N. Li, C. Yrim, C. Detlefs, E. Bruder, M. Höfling, W. Rheinheimer, E. A. Patterson, P. Gao, K. Durst,

    A. Nakamura, K. Albe, H. Simons, J. Rödel,
    Materials Horizons, 2021, 8 (5), 1528–1537, May 2021

  • Switching the fracture toughness of single-crystal ZnS using light irradiation,
    T. Zhu, K. Ding, Y. Oshima, A. Amiri, E. Bruder, R. W. Stark, K. Durst, K. Matsunaga, A. Nakamura*, X Fang*,
    Applied Physics Letters, 118 (15), 154103, April 2021




Katsuyuki Matsunaga



Tatsuya Yokoi



Yu Oshima
(Specially Appointed Assistant Professor)




Technical Assistant


Agency Temp





Research Theme

Defect formation energy in oxides





Research Theme

Analysis of atom and electronic structure



Research Theme

Interatomic potential for grain boundaries in semiconductor compounds



Research Theme

Atomic and electronic structure at asymmetric grain boundaries in Si and Ge



Research Theme

Nanomechanics of inorganic semiconductors










































2021 Academic year D3:one students
2020 Academic year D3:one students M2:six students B4:four students
2019 Academic year M2:six students B4:four students
2018 Academic year D3:one students M2:three students B4:six students
2017 Academic year D3:two students M2:six students B4:five students
2016 Academic year M2:six students B4:five students
2015 Academic year M2:four students B4:six students
2014 Academic year M2:five students B4:seven students
2013 Academic year M2:six students B4:two students
2012 Academic year B4:two students

EMPLOYED AT(in alphabetical order)

Asahi Glass Co., Ltd. / Bridgestone Corporation / Canon Inc. / CHUBU Electric Power Co., Inc. / Daido Steel Co. / DENSO Corp. / DMG Mori Seiki Co., Ltd. / Fanuc Corp. / Hankyu Hanshin Holdings,Inc. / Honda Motor Co., Ltd. / Hoshizaki electric Co., Ltd. / IBIDEN Co., Ltd. / IHI Corp. / LIXIL Corp. / Mitsubishi Heavy Industries, Ltd. / Mitsubishi Motors Co. / Nippon Sharyo Ltd. / Nippon Telegraph and Telephone West Corp. / Noritake Co., Ltd. / Rinnai Corp. / Panasonic Corp. / SoftBank Corp. / Toho Gas Co., Ltd. / Toyo Denki Seizo K.K. / Toyota Motor Corp.


Building 5. of Graduate School of Engineering Furo-chou, Chikusa ku, Nagoya city, Aichi 464-8603

Nagoya University Graduate School of Engineering Department of Materials Science and Engineering

To Higashiyama Campus
From Nagoya Station: Take the Subway Higashiyama Line to Motoyama Sta. (15 minutes), then transfer to the Subway Meijo Line to Nagoya Daigaku Station.

Click HERE to view a large scale map of Nagoya University Google Maps