Updated on 2024/11/16

写真a

 
ASAHI Ryoji
 
Organization
Institutes of Innovation for Future Society Professor
Graduate School
Graduate School of Engineering
Title
Professor
Contact information
メールアドレス
Homepage
https://a-lab.material.nagoya-u.ac.jp/en/

Degree 1

  1. Ph.D. （ 1999.6   Northwestern University ） 

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Research Interests 1

  1. ab-initio calculation, materials design, materials informatics

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Research Areas 1

  1. Informatics / Computational science  / ab-initio calculation, materials design, materials informatics

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Current Research Project and SDGs 1

  1. data-driven materials design

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Research History 3

  1. Nagoya University   Institutes of Innovation for Future Society   Professor

    2021.1

  2. Toyota Technological Institute

    2017.9 - 2020.12

  3. Toyota Central R&D Labs., Inc.

    1987.4 - 2020.12

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Education 2

  1. Northwestern University   Department of Physics and Astronomy, Graduate School

    1995.9 - 1999.6

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    Notes： Ph.D.

  2. Kanazawa University

    1983.4 - 1987.3

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    Country： Japan

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Professional Memberships 1

  1. 応用物理学会

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Committee Memberships 9

  1. 産業技術総合研究所   産総研 材料・化学領域アドバイザリーボード  

    2023.2 - 2024.1   

  2.   産総研自己評価検証委員会材料・化学領域分科会専門委員  

    2021.3 - 2023.1   

  3.   計算物質科学協議会運営委員  

    2020   

  4.   SACLA選定委員  

    2017.4 - 2021.3   

  5.   industry advisory board member of NCCR MARVEL  

    2017 - 2021   

  6.   応用物理学会アドバイザリー会議メンバ  

    2016.4 - 2022.3   

  7.   日本熱電学会　評議員  

    2013.4 - 2019.3   

  8.   三重大学極限ナノエレクトロニクスセンターリサーチアドバイザー  

    2010.4 - 2014.3   

  9.   日本熱電学会　理事  

    2004.4 - 2013.3   

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Awards 5

  1. Technical Development Award

    2007   Chemical Society of Japan  

  2. Best Paper Award

    2017   Thermoelectrics Society of Japan  

  3. Chunichi Industrial Technology Awards

    2010   The Chunichi Shimbun  

  4. Corporate Environmental Achievement Award

    2006   American Ceramic Society  

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    Country：United States

  5. Advanced Technology Award

    2003   Japan Fine Ceramics Association  

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Papers 167

  1. Roadmap on methods and software for electronic structure based simulations in chemistry and materials Invited Reviewed International coauthorship

    Volker Blum, Ryoji Asahi et al.

    Electronic Structure   Vol. 6 ( 4 ) page： 042501   2024.11

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

    DOI： https://doi.org/10.1088/2516-1075/ad48ec

    Other Link： https://iopscience.iop.org/article/10.1088/2516-1075/ad48ec/pdf

  2. Topochemical Fluoride Exchange Reaction with Anionic Electrons toward Fluoride-Ion Conduction in Layered Ba2–xAxNF1–x (A = Na, K) Reviewed

    Chanachai Pattanathummasid, Nozomu Yasufuku, Ryoji Asahi, Alex Kutana, Masato Hagihara, Kazuhiro Mori, and Tsuyoshi Takami

    Chemistry of Materials   Vol. 36 ( 11 ) page： 5671 - 5677   2024.5

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

    DOI： https://doi.org/10.1021/acs.chemmater.4c00716

  3. Machine learning and atomistic origin of high dielectric permittivity in oxides. Reviewed

    Shimano Y, Kutana A, Asahi R

    Scientific reports   Vol. 13 ( 1 ) page： 22236   2023.12

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    Authorship：Last author,　Corresponding author   Language：English   Publishing type：Research paper (other academic)   Publisher：Scientific Reports  

    Discovering new stable materials with large dielectric permittivity is important for future energy storage and electronics applications. Theoretical and computational approaches help design new materials by elucidating microscopic mechanisms and establishing structure–property relations. Ab initio methods can be used to reliably predict the dielectric response, but for fast materials screening, machine learning (ML) approaches, which can directly infer properties from the structural information, are needed. Here, random forest and graph convolutional neural network models are trained and tested to predict the dielectric constant from the structural information. We create a database of the dielectric properties of oxides and design, train, and test the two ML models. Both approaches show similar performance and can successfully predict response based on the structure. The analysis of the feature importance allows identification of local geometric features leading to the high dielectric permittivity of the crystal. Dimensionality reduction and clustering further confirms the relevance of descriptors and compositional features for obtaining high dielectric permittivity.

    DOI： 10.1038/s41598-023-49603-2

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  4. Molecular dynamics simulations using machine learning potential for a-Si:H/c-Si interface: Effects of oxygen and hydrogen on interfacial defect states Invited Reviewed International coauthorship

    Semba, T; Mckibbin, J; Jinnouchi, R; Asahi, R

    JOURNAL OF MATERIALS RESEARCH   ( 38 ) page： 5151 - 5160   2023.9

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    Authorship：Last author,　Corresponding author   Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Materials Research  

    Molecular dynamics simulations of a-Si:H/c-Si models with and without an oxygen layer at the interface were performed using a machine learning potential (MLP) that was efficiently trained using an on-the-fly scheme with ab initio molecular dynamics. The relaxation processes up to 1 ns at 500 and 700 K were simulated using MLP, and snapshots were evaluated using ab initio calculations to examine the in-gap states that could significantly affect the solar cell performance. The results showed that oxygen atoms passivated surface dangling bonds on c-Si, but simultaneously generated strain-induced in-gap states at the Si–O/a-Si interface. The hydrogen atoms suppressed the recrystallization of a-Si, distributed in a-Si particularly at the Si–O/a-Si interface because of the repulsive potential of the Si–O layer and contributed to the reduction of the in-gap states. Our results support experimental observation where optimization of the a-Si:H/O/c-Si interface could improve the performance of solar cells. Graphical abstract: [Figure not available: see fulltext.]

    DOI： 10.1557/s43578-023-01155-x

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  5. Polymorphs of Titanium Dioxide: An Assessment of the Variants of Projector Augmented Wave Potential of Titanium on Their Geometric and Dielectric Properties Reviewed

    Pradeep R. Varadwaj, Van An Dinh, Yoshitada Morikawa, Ryoji Asahi

    ACS Omega   Vol. 8 ( 24 ) page： 220003 - 22017   2023.6

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

    DOI： doi.org/10.1021/acsomega.3c02038

  6. Automatic knowledge acquisition from superconductivity information in literature Reviewed

    Kento Mitsui, Yutaka Sasaki, Ryoji Asahi

    Science and Technology of Advanced Materials: Methods   Vol. 3   page： 2206532   2023.5

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

    DOI： https://doi.org/10.1080/27660400.2023.2206532

    DOI： https://doi.org/10.1080/27660400.2023.2206532

    Other Link： https://www.tandfonline.com/doi/full/10.1080/27660400.2023.2206532

  7. Challenges for fluoride superionic conductors: fundamentals, design, and applications Invited Reviewed

    Tsuyoshi Takami, Chanachai Pattanathummasid, Alex Kutana, Ryoji Asahi

    Journal of Physics: Condensed Matter   Vol. 35   page： 293002   2023.4

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

    DOI： 10.1088/1361-648X/accb32

    DOI： 10.1088/1361-648X/accb32

  8. Permittivity boosting by induced strain from local doping in titanates from first principles Reviewed

    A. Kutana, Y. Shimano, R. Asahi

    Scientific Reports   Vol. 13   page： 3761   2023.3

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

    DOI： https://doi.org/10.1038/s41598-023-30965-6

  9. Ultrafast charge-transfer dynamics in a visible-light-excited iridium(III) terpyridine 2-phenylpyridine complex studied by femtosecond X-ray absorption spectroscopy Reviewed International coauthorship

    K. Yamanaka, T. Morikawa, R. Asahi

    JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY   Vol. 435   page： 114267   2023.2

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

    DOI： doi.org/10.1016/j.jphotochem.2022.114267

  10. Superconductivity information extraction from the literature: A new corpus and its evaluations Reviewed

    Kyosuke Yamaguchi, Ryoji Asahi, Yutaka Sasaki

    Advanced Engineering Informatics   Vol. 54   page： 101768   2022.10

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

    DOI： 10.1016/j.aei.2022.101768

  11. See d-assiste d epitaxy of intermetallic compounds with interface-determined orientation: Incommensurate Nowotny chimney-ladder FeGe? epitaxial film Reviewed

    Terada Tsukasa, Kitaura Reona, Ishigaki Shintaro, Ishibe Takafumi, Naruse Nobuyasu, Mera Yutaka, Asahi Ryoji, Nakamura Yoshiaki

    ACTA MATERIALIA   Vol. 236   2022.9

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

    DOI： 10.1016/j.actamat.2022.118130

    Web of Science

  12. Doping Effect and Li-Ion Conduction Mechanism of ALi<inf>6</inf>XO<inf>6</inf>(A = K or Rb and X = Pentavalent): A First-Principles Study Reviewed

    Lee J., Asahi R.

    Journal of Physical Chemistry C   Vol. 126 ( 32 ) page： 13548 - 13559   2022.8

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    Language：English   Publishing type：Research paper (scientific journal)   Publisher：Journal of Physical Chemistry C  

    Recent theoretical and experimental evaluations demonstrated that KLi6TaO6 is a good Li-ion conductor. In this study, the energetics and detailed mechanism of Li-ion migration, relevant to the point defects of KLi6TaO6, were analyzed by first-principles calculations. Defect formation energy analysis suggested that it has limited chemical potential conditions for attaining Li-excess conditions through doping (substituting tetravalent elements for Ta). The formation of other native defects, such as Li vacancies, hinders the stabilization of the dopant and compensates for the interstitial Li. When the doping is successful, the interactions between the coexisting dopant and interstitial Li can increase the migration energy barrier of the interstitial Li. This phenomenon limits the factors responsible for achieving high Li-ion conductivity in this material. Based on the results of the investigations on KLi6TaO6, isostructural materials of the form ALi6XO6, with various combinations of constituent elements A and X, were each screened on the basis of high stability and low Li-ion migration energy. Twelve structures of the form (A = K or Rb)Li6XO6 were suggested, of which X was pentavalent. They also exhibited limited chemical potential conditions for achieving Li-excess conditions through doping. Combinations of the suggested isostructural oxides and dopants were identified to reduce the interactions between interstitial Li and dopant. Some isostructural oxides were doped using Sn and were evaluated using first-principles molecular dynamics; their Li-ion conductivities at room temperature were found to be comparable with those of garnet-type Li-ion conductors.

    DOI： 10.1021/acs.jpcc.2c02357

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  13. Theoretical and Experimental Studies of KLi6TaO6 as a Li-Ion Solid Electrolyte Reviewed

    Suzuki Nobuaki, Lee Joohwi, Masuoka Yumi, Ohta Shingo, Kobayashi Tetsuro, Asahi Ryoji

    INORGANIC CHEMISTRY   Vol. 60 ( 14 ) page： 10371 - 10379   2021.7

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    Authorship：Last author,　Corresponding author   Language：English   Publishing type：Research paper (other academic)   Publisher：Inorganic Chemistry  

    We study a hexagonal oxide KLi6TaO6 (KLTO), proposed as a Li-ion solid electrolyte, by using a recently developed screening method. First-principles calculations predict that KLTO presents a good Li-ion conductivity (σLi) and a low activation energy (Ea). Li migration is enhanced by the presence of excess Li ions in the interstitial region via a kick-out mechanism. Our experimental results demonstrate that Sn-doped KLTO presents a conductivity of 1 × 10-5 S cm-1, a σLi of 6 × 10-6 S cm-1, and a relatively low Ea of 36 kJ mol-1, which confirm the validity of the proposed screening method. Conversely, detailed analyses of the microstructure and X-ray diffraction patterns of KLTO samples indicate that a stable Li-excess condition is not achieved, therefore leaving potential improvement of the performance of KLTO as a Li-ion solid electrolyte by optimizing extrinsic doping and fabrication processes.

    DOI： 10.1021/acs.inorgchem.1c00902

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  14. Transfer learning for materials informatics using crystal graph convolutional neural network Reviewed

    Lee Joohwi, Asahi Ryoji

    COMPUTATIONAL MATERIALS SCIENCE   Vol. 190   2021.4

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    Authorship：Last author   Publishing type：Research paper (other academic)   Publisher：Computational Materials Science  

    DOI： 10.1016/j.commatsci.2021.110314

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  15. Molecular dynamics simulations of lithium superionic conductor Li<inf>10</inf>GeP<inf>2</inf>S<inf>12</inf> using a machine learning potential Reviewed

    Miwa Kazutoshi, Asahi Ryoji

    Solid State Ionics   Vol. 361   2021.3

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    Authorship：Last author   Publishing type：Research paper (other academic)   Publisher：Solid State Ionics  

    DOI： 10.1016/j.ssi.2021.115567

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  16. Characterization of AE(TM)(2)Bi2O9 (AE: Ca, Sr, Ba; TM: Nb, Ta) as oxide ion conductors Reviewed

    Tajima Shin, Ohba Nobuko, Suzumura Akitoshi, Masuoka Yumi, Asahi Ryoji

    JOURNAL OF THE EUROPEAN CERAMIC SOCIETY   Vol. 41 ( 2 ) page： 1352 - 1359   2021.2

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    Authorship：Last author,　Corresponding author   Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of the European Ceramic Society  

    DOI： 10.1016/j.jeurceramsoc.2020.10.028

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  17. Stationary interatomic force constant matrix method with ultrasoft pseudopotentials Reviewed

    Miwa Kazutoshi, Asahi Ryoji

    PHYSICAL REVIEW B   Vol. 102 ( 17 )   2020.11

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Physical Review B  

    DOI： 10.1103/PhysRevB.102.174313

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  18. On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations Reviewed

    Jinnouchi Ryosuke, Miwa Kazutoshi, Karsai Ferenc, Kresse Georg, Asahi Ryoji

    JOURNAL OF PHYSICAL CHEMISTRY LETTERS   Vol. 11 ( 17 ) page： 6946 - 6955   2020.9

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    Authorship：Last author,　Corresponding author   Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Physical Chemistry Letters  

    DOI： 10.1021/acs.jpclett.0c01061

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  19. Charge Trapping Process in Photoexcited Nitrogen-Doped Titanium Oxides Reviewed

    Sato Kosuke, Yamanaka Ken-ichi, Nozawa Shunsuke, Fukuzawa Hironobu, Katayama Tetsuo, Morikawa Takeshi, Nonaka Takamasa, Dohmae Kazuhiko, Ueda Kiyoshi, Yabashi Makina, Asahi Ryoji

    INORGANIC CHEMISTRY   Vol. 59 ( 15 ) page： 10439 - 10449   2020.8

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    Authorship：Last author,　Corresponding author   Language：English   Publishing type：Research paper (other academic)   Publisher：Inorganic Chemistry  

    DOI： 10.1021/acs.inorgchem.0c00696

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  20. Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials Reviewed

    Jinnouchi Ryosuke, Karsai Ferenc, Verdi Carla, Asahi Ryoji, Kresse Georg

    JOURNAL OF CHEMICAL PHYSICS   Vol. 152 ( 23 ) page： 234102   2020.6

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Chemical Physics  

    DOI： 10.1063/5.0009491

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  21. Discovery of superionic conductors by ensemble-scope descriptor Reviewed

    Kajita Seiji, Ohba Nobuko, Suzumura Akitoshi, Tajima Shin, Asahi Ryoji

    NPG ASIA MATERIALS   Vol. 12 ( 1 )   2020.4

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    Authorship：Last author,　Corresponding author   Language：English   Publishing type：Research paper (other academic)   Publisher：NPG Asia Materials  

    DOI： 10.1038/s41427-020-0211-1

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  22. Design Rules for High Oxygen-Ion Conductivity in Garnet-Type Oxides Reviewed

    Lee Joohwi, Ohba Nobuko, Asahi Ryoji

    CHEMISTRY OF MATERIALS   Vol. 32 ( 4 ) page： 1358 - 1370   2020.2

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    Authorship：Last author,　Corresponding author   Language：English   Publishing type：Research paper (other academic)   Publisher：Chemistry of Materials  

    DOI： 10.1021/acs.chemmater.9b02044

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  23. Identifying superionic conductors by materials informatics and high-throughput synthesis Reviewed

    Matsubara Masato, Suzumura Akitoshi, Ohba Nobuko, Asahi Ryoji

    COMMUNICATIONS MATERIALS   Vol. 1 ( 1 )   2020.2

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    Authorship：Last author,　Corresponding author   Language：English   Publishing type：Research paper (other academic)  

    DOI： 10.1038/s43246-019-0004-7

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  24. SC-CoMIcs: A superconductivity corpus for materials informatics Reviewed

    Yamaguchi K., Asahi R., Sasaki Y.

    LREC 2020 - 12th International Conference on Language Resources and Evaluation, Conference Proceedings     page： 6753 - 6760   2020

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    Language：English   Publishing type：Research paper (other academic)   Publisher：LREC 2020 - 12th International Conference on Language Resources and Evaluation, Conference Proceedings  

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  25. Atomistic Modeling of Photoelectric Cells for Artificial Photosynthesis Reviewed

    Asahi Ryoji, Jinnouchi Ryosuke

    MULTISCALE SIMULATIONS FOR ELECTROCHEMICAL DEVICES     page： 107 - 145   2020

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    Authorship：Lead author,　Corresponding author   Language：English   Publishing type：Research paper (other academic)  

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  26. Multiscale Simulations for Electrochemical Devices Preface Reviewed

    Asahi Ryoji

    MULTISCALE SIMULATIONS FOR ELECTROCHEMICAL DEVICES     page： XI - XIV   2020

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    Authorship：Lead author,　Corresponding author   Language：English   Publishing type：Research paper (other academic)  

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  27. Highly efficient evaluation of diffusion networks in Li ionic conductors using a 3D-corrugation descriptor Reviewed

    France-Lanord Arthur, Asahi Ryoji, Leblanc Benoit, Lee Joohwi, Wimmer Erich

    SCIENTIFIC REPORTS   Vol. 9 ( 1 ) page： 15123   2019.10

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    Authorship：Corresponding author   Language：English   Publishing type：Research paper (other academic)   Publisher：Scientific Reports  

    DOI： 10.1038/s41598-019-51585-z

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  28. y Path integral study on C15-type Laves TiCr2 hydride Reviewed

    Miwa Kazutoshi, Asahi Ryoji

    INTERNATIONAL JOURNAL OF HYDROGEN ENERGY   Vol. 44 ( 42 ) page： 23708 - 23715   2019.9

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：International Journal of Hydrogen Energy  

    DOI： 10.1016/j.ijhydene.2019.07.086

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  29. Phosphorescent Material Search Using a Combination of High-Throughput Evaluation and Machine Learning Reviewed

    Hazama Hirofumi, Sobue Susumu, Tajima Shin, Asahi Ryoji

    INORGANIC CHEMISTRY   Vol. 58 ( 16 ) page： 10936 - 10943   2019.8

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Inorganic Chemistry  

    DOI： 10.1021/acs.inorgchem.9b01370

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  30. Development of a High-Throughput Screening Method for Oxide-Ion Conductors and Its Application to Bismuth-Based Oxide Library Thin Films Reviewed

    Matsubara Masato, Suzumura Akitoshi, Tajima Shin, Asahi Ryoji

    ACS COMBINATORIAL SCIENCE   Vol. 21 ( 5 ) page： 400 - 407   2019.5

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    Authorship：Last author,　Corresponding author   Language：English   Publishing type：Research paper (other academic)   Publisher：ACS Combinatorial Science  

    DOI： 10.1021/acscombsci.8b00193

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  31. Water Facilitated Electrochemical Reduction of CO2 on Cobalt-Porphyrin Catalysts Reviewed

    Miyamoto Kaito, Asahi Ryoji

    JOURNAL OF PHYSICAL CHEMISTRY C   Vol. 123 ( 15 ) page： 9944 - 9948   2019.4

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    Authorship：Last author,　Corresponding author   Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Physical Chemistry C  

    DOI： 10.1021/acs.jpcc.9b01195

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  32. Hybrid Quantum-Classical Simulation of Li Ion Dynamics and the Decomposition Reaction of Electrolyte Liquid at a Negative-Electrode/Electrolyte Interface Reviewed

    Ohba Nobuko, Ogata Shuji, Asahi Ryoji

    JOURNAL OF PHYSICAL CHEMISTRY C   Vol. 123 ( 15 ) page： 9673 - 9679   2019.4

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Physical Chemistry C  

    DOI： 10.1021/acs.jpcc.8b11737

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  33. Collaborative effects of Zn and Sb Co-doping in magnesium silicide for thermoelectric applications Reviewed

    Masuoka Yumi, Mito Youhiko, Ogino Atsushi, Nakamura Takashi, Amano Kumi, Asahi Ryoji

    JOURNAL OF ALLOYS AND COMPOUNDS   Vol. 781   page： 606 - 612   2019.4

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    Authorship：Last author,　Corresponding author   Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Alloys and Compounds  

    DOI： 10.1016/j.jallcom.2018.12.103

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  34. First-principles prediction of high oxygen-ion conductivity in trilanthanide gallates Ln(3)GaO(6) Reviewed

    Lee Joohwi, Ohba Nobuko, Asahi Ryoji

    SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS   Vol. 20 ( 1 ) page： 144 - 159   2019.3

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Science and Technology of Advanced Materials  

    DOI： 10.1080/14686996.2019.1578183

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  35. Correlation between thermal-vibration-induced large displacement of Cu atoms and phase transition in Cu4SnS4: First-principles investigation Reviewed

    Nagasako Naoyuki, Suzumura Akitoshi, Asahi Ryoji

    ACTA MATERIALIA   Vol. 166   page： 37 - 46   2019.3

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Acta Materialia  

    DOI： 10.1016/j.actamat.2018.11.058

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  36. Oxygen conduction mechanism in Ca3Fe2Ge3O12 garnet-type oxide Reviewed

    Lee Joohwi, Ohba Nobuko, Asahi Ryoji

    SCIENTIFIC REPORTS   Vol. 9 ( 1 ) page： 2593   2019.2

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Scientific Reports  

    DOI： 10.1038/s41598-019-39288-x

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  37. Effects of doping IIIB elements (Al, Ga, In) on thermoelectric properties of nanostructured n-type filled skutterudite compounds Reviewed

    Matsubara M., Masuoka Y., Asahi R.

    JOURNAL OF ALLOYS AND COMPOUNDS   Vol. 774   page： 731 - 738   2019.2

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Alloys and Compounds  

    DOI： 10.1016/j.jallcom.2018.10.003

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  38. Solar Thermal Cogeneration System Using a Cylindrical Thermoelectric Module Reviewed

    Suzumura Akitoshi, Hazama Hirofumi, Matsubara Masato, Asahi Ryoji

    JOURNAL OF ELECTRONIC MATERIALS   Vol. 48 ( 1 ) page： 467 - 474   2019.1

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Electronic Materials  

    DOI： 10.1007/s11664-018-6725-4

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  39. Molecular dynamics simulations with machine learning potential for Nb-doped lithium garnet-type oxide Li7-xLa3(Zr2-xNbx)O-12 Reviewed

    Miwa Kazutoshi, Asahi Ryoji

    PHYSICAL REVIEW MATERIALS   Vol. 2 ( 10 )   2018.10

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Physical Review Materials  

    DOI： 10.1103/PhysRevMaterials.2.105404

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  40. Charge transfer dynamics at the boron subphthalocyanine chloride/C-60 interface: non-adiabatic dynamics study with Libra-X Reviewed

    Sato Kosuke, Pradhan Ekadashi, Asahi Ryoji, Akimov Alexey V.

    PHYSICAL CHEMISTRY CHEMICAL PHYSICS   Vol. 20 ( 39 ) page： 25275 - 25294   2018.10

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Physical Chemistry Chemical Physics  

    DOI： 10.1039/c8cp03841d

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  41. Cylindrical thermoelectric generator with water heating system for high solar energy conversion efficiency Reviewed

    Hazama Hirofumi, Masuoka Yumi, Suzumura Akitoshi, Matsubara Masato, Tajima Shin, Asahi Ryoji

    APPLIED ENERGY   Vol. 226   page： 381 - 388   2018.9

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Applied Energy  

    DOI： 10.1016/j.apenergy.2018.06.015

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  42. Phase-field modeling of stress generation in polycrystalline LiCoO2 Reviewed

    Yamakawa Shunsuke, Nagasako Naoyuki, Yarnasaki Hisatsugu, Koyama Toshiyuki, Asahi Ryoji

    SOLID STATE IONICS   Vol. 319   page： 209 - 217   2018.6

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    DOI： 10.1016/j.ssi.2018.02.013

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  43. Band bending and dipole effect at interface of metal-nanoparticles and TiO2 directly observed by angular-resolved hard X-ray photoemission spectroscopy Reviewed

    Sato Shunsuke, Kataoka Keita, Jinnouchi Ryosuke, Takahashi Naoko, Sekizawa Keita, Kitazumi Kousuke, Ikenaga Eiji, Asahi Ryoji, Morikawa Takeshi

    PHYSICAL CHEMISTRY CHEMICAL PHYSICS   Vol. 20 ( 16 ) page： 11342 - 11346   2018.4

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Physical Chemistry Chemical Physics  

    DOI： 10.1039/c8cp00551f

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  44. Effects of Ta2O5 Surface Modification by NH3 on the Electronic Structure of a Ru-Complex/N Ta2O5 Hybrid Photocatalyst for Selective CO2 Reduction Reviewed

    Shirai Soichi, Sato Shunsuke, Suzuki Tomiko M., Jinnouchi Ryosuke, Ohba Nobuko, Asahi Ryoji, Morikawa Takeshi

    JOURNAL OF PHYSICAL CHEMISTRY C   Vol. 122 ( 4 ) page： 1921 - 1929   2018.2

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Physical Chemistry C  

    DOI： 10.1021/acs.jpcc.7b09670

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  45. Discovery of zirconium dioxides for the design of better oxygen-ion conductors using efficient algorithms beyond data mining Reviewed

    Lee Joohwi, Ohba Nobuko, Asahi Ryoji

    RSC ADVANCES   Vol. 8 ( 45 ) page： 25534 - 25545   2018

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：RSC Advances  

    DOI： 10.1039/c8ra02958j

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  46. Visualization of SEM/EBSD Features of Ionic Conductivity with Convolutional Neural Networks Reviewed

    KONDO Ruho, YAMAKAWA Shunsuke, MASUOKA Yumi, TAJIMA Shin, ASAHI Ryoji

    Proceedings of the Annual Conference of JSAI   Vol. 2018 ( 0 ) page： 3Z103 - 3Z103   2018

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    Authorship：Last author   Language：Japanese   Publishing type：Research paper (other academic)   Publisher：The Japanese Society for Artificial Intelligence  

    <p>To automatically extract the features required to predict the material properties from microstructure, we utilized convolutional newral networks (CNNs). Training of CNNs was carried out by using experimentally obtained scanning electron microscope images and ionic conductivities. After training, the nodes, which placed after global average pooling (GAP), specically activated by passing through the images with high/low ionic conductivities were searched. Then, the corresponding feature maps just before GAP operations were shown. We found that the CNNs focused on the reagion containing large voids and on the area without any crystal defects for the specic features for the material with high ionic conductivities while on the small voids for low ionic conductivities. Such observations agree with knowledge of materials engineering.</p>

    DOI： 10.11517/pjsai.JSAI2018.0_3Z103

  47. Linear independent non-negative matrix factorization for automatic decomposition of experimental spectra Reviewed

    KIKKAWA Nobuaki, SUZUMURA Akitoshi, TAJIMA Shin, YAMAKAWA Shunsuke, ASAHI Ryoji

    Proceedings of the Annual Conference of JSAI   Vol. 2018 ( 0 ) page： 3Z101 - 3Z101   2018

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    Authorship：Last author   Language：Japanese   Publishing type：Research paper (other academic)   Publisher：The Japanese Society for Artificial Intelligence  

    DOI： 10.11517/pjsai.JSAI2018.0_3Z101

  48. A universal 3D voxel descriptor for solid-state materials informatics with convolutional neural networks Reviewed

    KAJITA Seiji, OHBA Nobuko, ASAHI Ryoji

    Proceedings of the Annual Conference of JSAI   Vol. 2018 ( 0 ) page： 3Z102 - 3Z102   2018

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    Authorship：Last author   Language：Japanese   Publishing type：Research paper (other academic)   Publisher：The Japanese Society for Artificial Intelligence  

    <p>Materials informatics (MI) is a promising approach to liberate us from the time-consuming trial and error process for material discoveries. Contrary to molecular systems, however, practical successes of the solid-state MI are very scarce because existing descriptors insufficiently describe 3D features of eld quantities (e.g., electron distributions and local potentials). We develop a simple, generic 3D voxel descriptor that compacts any field quantities, in such a suitable way to implement convolutional neural networks. We examine the reciprocal-lattice 3D voxel space descriptor encoded from the electron distribution by a regression task with 680 oxides data. The present scheme outperforms other descriptors in the prediction of Hartree energies that are signicantly relevant to the long-wavelength distribution of the valence electrons.</p>

    DOI： 10.11517/pjsai.JSAI2018.0_3Z102

  49. A Universal 3D Voxel Descriptor for Solid-State Material Informatics with Deep Convolutional Neural Networks Reviewed

    Kajita Seiji, Ohba Nobuko, Jinnouchi Ryosuke, Asahi Ryoji

    SCIENTIFIC REPORTS   Vol. 7 ( 1 ) page： 16991   2017.12

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Scientific Reports  

    DOI： 10.1038/s41598-017-17299-w

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  50. Improvement of power factor of n-type Bi2Te3 by dispersed nanosized Ga2Te3 precipitates Reviewed

    Hazama Hirofumi, Masuoka Yumi, Yamamoto Hidenari, Suto Hiroyuki, Kinoshita Yohei, Ishikiriyama Mamoru, Asahi Ryoji

    JOURNAL OF ALLOYS AND COMPOUNDS   Vol. 726   page： 578 - 586   2017.12

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Alloys and Compounds  

    DOI： 10.1016/j.jallcom.2017.07.272

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  51. Microstructure recognition using convolutional neural networks for prediction of ionic conductivity in ceramics Reviewed

    Kondo Ruho, Yamakawa Shunsuke, Masuoka Yumi, Tajima Shin, Asahi Ryoji

    ACTA MATERIALIA   Vol. 141   page： 29 - 38   2017.12

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Acta Materialia  

    DOI： 10.1016/j.actamat.2017.09.004

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  52. Extrapolating Energetics on Clusters and Single-Crystal Surfaces to Nanoparticles by Machine-Learning Scheme Reviewed

    Jinnouchi Ryosuke, Hirata Hirohito, Asahi Ryoji

    JOURNAL OF PHYSICAL CHEMISTRY C   Vol. 121 ( 47 ) page： 26397 - 26405   2017.11

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Physical Chemistry C  

    DOI： 10.1021/acs.jpcc.7b08686

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  53. Study of the conformation of polyelectrolyte aggregates using coarse-grained molecular dynamics simulations Reviewed

    Mima Toshiki, Kinjo Tomoyuki, Yamakawa Shunsuke, Asahi Ryoji

    SOFT MATTER   Vol. 13 ( 35 ) page： 5991 - 5999   2017.9

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Soft Matter  

    DOI： 10.1039/c7sm01196b

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  54. Predicting Catalytic Activity of Nanoparticles by a DFT-Aided Machine-Learning Algorithm Reviewed

    Jinnouchi Ryosuke, Asahi Ryoji

    JOURNAL OF PHYSICAL CHEMISTRY LETTERS   Vol. 8 ( 17 ) page： 4279 - 4283   2017.9

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Physical Chemistry Letters  

    DOI： 10.1021/acs.jpclett.7b02010

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  55. Measurement and ab initio calculation of the structural parameters and physical properties of 3d transition intermetallics TiMP (M = Cr, Mn, Fe, Co, or Ni) Reviewed

    Suzuki Nobuaki, Asahi Ryoji, Kishida Yoshihiro, Masuoka Yumi, Sugiyama Jun

    MATERIALS RESEARCH EXPRESS   Vol. 4 ( 4 )   2017.4

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Materials Research Express  

    DOI： 10.1088/2053-1591/aa6ac4

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  56. Prediction of Ionic Conductivity from Ceramics Microstructure via Convolutional Neural Networks

    Kondo Ruho, Yamakawa Shunsuke, Masuoka Yumi, Tajima Shin, Asahi Ryoji

    The Proceedings of The Computational Mechanics Conference   Vol. 2017 ( 0 )   2017

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    Authorship：Last author   Language：Japanese   Publishing type：Research paper (other academic)   Publisher：The Japan Society of Mechanical Engineers  

    DOI： 10.1299/jsmecmd.2017.30.023

  57. Optimization of Filler Elements in CoSb3-Based Skutterudites for High-Performance n-Type Thermoelectric Materials Reviewed

    Matsubara M., Asahi R.

    JOURNAL OF ELECTRONIC MATERIALS   Vol. 45 ( 3 ) page： 1669 - 1678   2016.3

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Electronic Materials  

    DOI： 10.1007/s11664-015-4155-0

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  58. Microscopic study of gum-metal alloys: A role of trace oxygen for dislocation-free deformation Reviewed

    Nagasako Naoyuki, Asahi Ryoji, Isheim Dieter, Seidman David N., Kuramoto Shigeru, Furuta Tadahiko

    ACTA MATERIALIA   Vol. 105   page： 347 - 354   2016.2

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Acta Materialia  

    DOI： 10.1016/j.actamat.2015.12.011

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  59. Transport properties of the Cu2ZnSnS4 bulk systems: Effects of nonstoichiometry and defect formation Reviewed

    Hazama Hirofumi, Tajima Shin, Masuoka Yumi, Asahi Ryoji

    JOURNAL OF ALLOYS AND COMPOUNDS   Vol. 657   page： 179 - 183   2016.2

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Alloys and Compounds  

    DOI： 10.1016/j.jallcom.2015.10.032

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  60. Upward Shift in Conduction Band of Ta2O5 Due to Surface Dipoles Induced by N-Doping Reviewed

    Jinnouchi Ryosuke, Akimov Alexey V., Shirai Soichi, Asahi Ryoji, Prezhdo Oleg V.

    JOURNAL OF PHYSICAL CHEMISTRY C   Vol. 119 ( 48 ) page： 26925 - 26936   2015.12

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Physical Chemistry C  

    DOI： 10.1021/acs.jpcc.5b06932

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  61. Sodium distribution in solar-grade Cu2ZnSnS4 layers using atom-probe tomographic technique Reviewed

    Tajima Shin, Asahi Ryoji, Isheim Dieter, Seidman David N., Itoh Tadayoshi, Ohishi Kei-ichiro

    JAPANESE JOURNAL OF APPLIED PHYSICS   Vol. 54 ( 11 )   2015.11

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Japanese Journal of Applied Physics  

    DOI： 10.7567/JJAP.54.112302

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  62. Thermal diffusion of correlated Li-ions in graphite: A hybrid quantum-classical simulation study Reviewed

    Ohba Nobuko, Ogata Shuji, Kouno Takahisa, Asahi Ryoji

    COMPUTATIONAL MATERIALS SCIENCE   Vol. 108   page： 250 - 257   2015.10

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    Authorship：Last author   Language：English   Publishing type：Research paper (other academic)   Publisher：Computational Materials Science  

    DOI： 10.1016/j.commatsci.2015.06.018

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  63. What Makes the Photocatalytic CO2 Reduction on N-Doped Ta2O5 Efficient: Insights from Nonadiabatic Molecular Dynamics Reviewed

    Akimov Alexey V., Asahi Ryoji, Jinnouchi Ryosuke, Prezhdo Oleg V.

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   Vol. 137 ( 35 ) page： 11517 - 11525   2015.9

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of the American Chemical Society  

    DOI： 10.1021/jacs.5b07454

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  64. Improvement of the open-circuit voltage of Cu2ZnSnS4 solar cells using a two-layer structure Reviewed

    Tajima Shin, Itoh Tadayoshi, Hazama Hirofumi, Ohishi Keiichiro, Asahi Ryoji

    APPLIED PHYSICS EXPRESS   Vol. 8 ( 8 )   2015.8

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Applied Physics Express  

    DOI： 10.7567/APEX.8.082302

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  65. Theoretical Insights into the Impact of Ru Catalyst Anchors on the Efficiency of Photocatalytic CO2 Reduction on Ta2O5 Reviewed

    Akimov Alexey V., Jinnouchi R., Shirai S., Asahi R., Prezhdo Oleg V.

    JOURNAL OF PHYSICAL CHEMISTRY B   Vol. 119 ( 24 ) page： 7186 - 7197   2015.6

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Physical Chemistry B  

    DOI： 10.1021/jp5080658

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  66. Highly luminescent flexible amino-functionalized graphene quantum dots@cellulose nanofiber-clay hybrids for white-light emitting diodes Reviewed

    Tetsuka H., Nagoya A., Asahi R.

    JOURNAL OF MATERIALS CHEMISTRY C   Vol. 3 ( 15 ) page： 3536 - 3541   2015

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Materials Chemistry C  

    DOI： 10.1039/c5tc00250h

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  67. Presence of a Doubly-Splitting Site and Its Effect on Thermoelectric Properties of Cu4SnS4 Reviewed

    Suzumura Akitoshi, Nagasako Naoyuki, Kinoshita Youhei, Watanabe Masaki, Kita Takuji, Asahi Ryoji

    MATERIALS TRANSACTIONS   Vol. 56 ( 6 ) page： 858 - 863   2015

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    Thermoelectric properties of Cu<sub>4</sub>SnS<sub>4</sub> significantly change around 230 K along with a phase transition between a high temperature phase (HT-phase) and a low temperature phase (LT-phase). Here we particularly focus on a very low thermal conductivity of Cu<sub>4</sub>SnS<sub>4</sub>, which is even lower in HT-phase. The crystal structures of Cu<sub>4</sub>SnS<sub>4</sub> are analyzed using synchrotron radiation. HT-phase is determined to be orthorhombic structure with the space group <i>Pnma</i>, as previously reported; however, the results of Rietveld refinement of HT-phase suggest that there are some Cu sites around saddle points of the double well potential. Phonon dispersion calculated by first-principles calculations indeed exhibits soft phonon modes of the Cu sites, consistent with the Rietveld analysis. The detailed analysis leads to a conclusion that the lower thermal conductivity in HT-phase results from an additional phonon scattering resonated with an anharmonic Cu vibration in the double well potential.

    DOI： 10.2320/matertrans.E-M2015804

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  68. 059 Phase-field modeling of stress generation in a delithiated positive electrode

    Yamakawa Shunsuke, Nagasako Naoyuki, Yamasaki Hisatsugu, Asahi Ryoji, Koyama Toshiyuki

    The Proceedings of The Computational Mechanics Conference   Vol. 2015 ( 0 ) page： _059 - 1_-_059-2_   2015

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    Language：Japanese   Publishing type：Research paper (other academic)   Publisher：The Japan Society of Mechanical Engineers  

    DOI： 10.1299/jsmecmd.2015.28._059-1_

  69. Nitrogen-Doped Titanium Dioxide as Visible-Light-Sensitive Photocatalyst: Designs, Developments, and Prospects Reviewed

    Asahi Ryoji, Morikawa Takeshi, Irie Hiroshi, Ohwaki Takeshi

    CHEMICAL REVIEWS   Vol. 114 ( 19 ) page： 9824 - 9852   2014.10

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Chemical Reviews  

    DOI： 10.1021/cr5000738

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  70. Thermal expansion, diffusion and melting of Li2O using a compact forcefield derived from ab initio molecular dynamics Reviewed

    Asahi Ryoji, Freeman Clive M., Saxe Paul, Wimmer Erich

    MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING   Vol. 22 ( 7 )   2014.10

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Modelling and Simulation in Materials Science and Engineering  

    DOI： 10.1088/0965-0393/22/7/075009

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  71. Atom-probe tomographic study of interfaces of Cu2ZnSnS4 photovoltaic cells Reviewed

    Tajima S., Asahi R., Isheim D., Seidman D. N., Itoh T., Hasegawa M., Ohishi K.

    APPLIED PHYSICS LETTERS   Vol. 105 ( 9 )   2014.9

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Applied Physics Letters  

    DOI： 10.1063/1.4894858

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  72. Effect of microstructure on discharge properties of polycrystalline LiCoO2 Reviewed

    Yamakawa Shunsuke, Yamasaki Hisatsugu, Koyama Toshiyuki, Asahi Ryoji

    SOLID STATE IONICS   Vol. 262   page： 56 - 60   2014.9

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Solid State Ionics  

    DOI： 10.1016/j.ssi.2013.10.011

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  73. Improvement in Thermoelectric Properties of Se-Free Cu3SbS4 Compound Reviewed

    Suzumura Akitoshi, Watanabe Masaki, Nagasako Naoyuki, Asahi Ryoji

    JOURNAL OF ELECTRONIC MATERIALS   Vol. 43 ( 6 ) page： 2356 - 2361   2014.6

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Electronic Materials  

    DOI： 10.1007/s11664-014-3064-y

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  74. Surface segregations in platinum-based alloy nanoparticles Reviewed

    Yamakawa Shunsuke, Asahi Ryoji, Koyama Toshiyuki

    SURFACE SCIENCE   Vol. 622   page： 65 - 70   2014.4

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Surface Science  

    DOI： 10.1016/j.susc.2013.12.008

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  75. A metathesis reaction route to obtain fine Mg2Si particles Reviewed

    Itahara H., Yamada T., Oh S. -Y., Asahi R., Imagawa H., Yamane H.

    CHEMICAL COMMUNICATIONS   Vol. 50 ( 33 ) page： 4315 - 4318   2014

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Chemical Communications  

    DOI： 10.1039/c4cc01330a

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  76. Improvement of the open-circuit voltage of CU2ZnSnS4 cells using a two-layered process Reviewed

    Tajima Shin, Itoh Tadayoshi, Hazama Hirofumi, Ohishi Keiichiro, Asahi Ryoji

    2014 IEEE 40TH PHOTOVOLTAIC SPECIALIST CONFERENCE (PVSC)     page： 431 - 434   2014

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  77. Effects of viscosity, surface tension, and evaporation rate of solvent on dry colloidal structures: A lattice Boltzmann study Reviewed

    Munekata Toshihisa, Suzuki Takahisa, Yamakawa Shunsuke, Asahi Ryoji

    PHYSICAL REVIEW E   Vol. 88 ( 5 ) page： 052314   2013.11

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Physical Review E - Statistical, Nonlinear, and Soft Matter Physics  

    DOI： 10.1103/PhysRevE.88.052314

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  78. Phase-Field Modeling of Phase Transformations in Platinum-Based Alloy Nanoparticles Reviewed

    Yamakawa Shunsuke, Asahi Ryoji, Koyama Toshiyuki

    MATERIALS TRANSACTIONS   Vol. 54 ( 8 ) page： 1242 - 1249   2013.8

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    A phase-field model that describes the phase decomposition and phase transformations inside platinum-based alloy nanoparticles is developed to elucidate the effects of particle size, alloy composition, and heat-treatment temperature on the microstructure formation. FePt, CoPt, NiPt, CuPt and IrPt binary alloy nanoparticles with diameters of less than 10 nm are investigated. The calculation results clearly show that surface segregation and atomic ordering are sensitive to the alloy components and particle size, and that the equilibrium nanostructure obtained varies according to the balance between the surface energy and chemical interaction between atomic components. Platinum-based alloy nanoparticles are expected to find applications as electrocatalysts in polymer electrolyte fuel cells. Thus, the proposed phase-field approach demonstrates its usefulness for the control of the radial distributions of each alloying component within a nanoparticle, leading to improvements in the activity and durability of the catalyst and reducing the required amount of platinum loading.

    DOI： 10.2320/matertrans.ME201304

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  79. Numerical study of Li diffusion in polycrystalline LiCoO2 Reviewed

    Yamakawa Shunsuke, Yamasaki Hisatsugu, Koyama Toshiyuki, Asahi Ryoji

    JOURNAL OF POWER SOURCES   Vol. 223   page： 199 - 205   2013.2

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Power Sources  

    DOI： 10.1016/j.jpowsour.2012.09.055

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  80. 1611 Effect of Microstructure on Li Diffusivity of Polycrystalline LiCoC_2

    Yamakawa Shunsuke, Yamasaki Hisatsugu, Ide Kazuto, Asahi Ryoji, Koyama Toshiyuki

    The Proceedings of The Computational Mechanics Conference   Vol. 2013 ( 0 ) page： _1611 - 1_-_1611-2_   2013

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    DOI： 10.1299/jsmecmd.2013.26._1611-1_

  81. 2415 A hybrid quantum-classical simulation study on the interaction effects between Li-ions for those diffusion in graphite

    OHBA Nobuko, OGATA Shuji, KOUNO Takahisa, KOBAYASHI Ryo, TAMURA Tomoyuki, ASAHI Ryoji

    The Proceedings of The Computational Mechanics Conference   Vol. 2013 ( 0 ) page： _2415 - 1_-_2415-2_   2013

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    DOI： 10.1299/jsmecmd.2013.26._2415-1_

  82. Model GW study of the late transition metal monoxides Reviewed

    Ye Lin-Hui, Asahi Ryoji, Peng Lian-Mao, Freeman Arthur J.

    JOURNAL OF CHEMICAL PHYSICS   Vol. 137 ( 15 ) page： 154110   2012.10

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Chemical Physics  

    DOI： 10.1063/1.4758986

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  83. Optically Tunable Amino-Functionalized Graphene Quantum Dots Reviewed

    Tetsuka Hiroyuki, Asahi Ryoji, Nagoya Akihiro, Okamoto Kazuo, Tajima Ichiro, Ohta Riichiro, Okamoto Atsuto

    ADVANCED MATERIALS   Vol. 24 ( 39 ) page： 5333 - 5338   2012.10

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Advanced Materials  

    DOI： 10.1002/adma.201201930

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  84. Thermoelectric Properties of Off-Stoichiometric Ti-Ni-Sn Half-Heusler Systems Reviewed

    Hazama Hirofumi, Matsubara Masato, Asahi Ryoji

    JOURNAL OF ELECTRONIC MATERIALS   Vol. 41 ( 6 ) page： 1730 - 1734   2012.6

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Electronic Materials  

    DOI： 10.1007/s11664-012-2048-z

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  85. Enhanced Thermal Diffusion of Li in Graphite by Alternating Vertical Electric Field: A Hybrid Quantum-Classical Simulation Study Reviewed

    Ohba Nobuko, Ogata Shuji, Tamura Tomoyuki, Kobayashi Ryo, Yamakawa Shunsuke, Asahi Ryoji

    Journal of the Physical Society of Japan   Vol. 81 ( 2 ) page： 23601 - 23601   2012.2

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Physical Society of Japan  

  86. Enhanced Thermal Diffusion of Li in Graphite by Alternating Vertical Electric Field: A Hybrid Quantum-Classical Simulation Study Reviewed

    Ohba Nobuko, Ogata Shuji, Tamura Tomoyuki, Kobayashi Ryo, Yamakawa Shunsuke, Asahi Ryoji

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   Vol. 81 ( 2 )   2012.2

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    DOI： 10.1143/JPSJ.81.023601

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  87. Ideal tensile and shear strength of a gum metal approximant: Ab initio density functional calculations Reviewed

    Nagasako Naoyuki, Asahi Ryoji, Hafner Juergen

    PHYSICAL REVIEW B   Vol. 85 ( 2 )   2012.1

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Physical Review B - Condensed Matter and Materials Physics  

    DOI： 10.1103/PhysRevB.85.024122

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  88. 1111 Phase-Field Study of Compositional Variation within Bimetallic Nanoparticle

    Yamakawa Shunsuke, Sakurai Shogo, Asahi Ryoji, Koyama Toshiyuki

    The Proceedings of The Computational Mechanics Conference   Vol. 2012 ( 0 ) page： 68 - 69   2012

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    DOI： 10.1299/jsmecmd.2012.25.68

  89. 2110 Hybrid quantum-classical simulation with DC-RGDFT on thermal diffusion of Li in Graphite

    OHBA Nobuko, OGATA Shuji, KOUNO Takahisa, KOBAYASHI Ryo, TAMURA Tomoyuki, ASAHI Ryoji

    The Proceedings of The Computational Mechanics Conference   Vol. 2012 ( 0 ) page： 191 - 192   2012

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    DOI： 10.1299/jsmecmd.2012.25.191

  90. First-principles study of Cu2ZnSnS4 and the related band offsets for photovoltaic applications Reviewed

    Nagoya A., Asahi R., Kresse G.

    JOURNAL OF PHYSICS-CONDENSED MATTER   Vol. 23 ( 40 )   2011.10

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Physics Condensed Matter  

    DOI： 10.1088/0953-8984/23/40/404203

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  91. A hybrid quantum-classical simulation study on stress-dependence of li diffusivity in graphite Reviewed

    Ohba N.

    CMES - Computer Modeling in Engineering and Sciences   Vol. 75 ( 3-4 ) page： 247 - 264   2011.9

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  92. Improvement of thermoelectric properties for half-Heusler TiNiSn by interstitial Ni defects Reviewed

    Hazama Hirofumi, Matsubara Masato, Asahi Ryoji, Takeuchi Tsunehiro

    JOURNAL OF APPLIED PHYSICS   Vol. 110 ( 6 )   2011.9

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    DOI： 10.1063/1.3633518

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  93. Temperature-induced martensitic phase transitions in gum-metal approximants: First-principles investigations for Ti3Nb Reviewed

    Lazar Petr, Jahnatek Michal, Hafner Juergen, Nagasako Naoyuki, Asahi Ryoji, Blaas-Schenner Claudia, Stoehr Markus, Podloucky Raimund

    PHYSICAL REVIEW B   Vol. 84 ( 5 )   2011.8

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    DOI： 10.1103/PhysRevB.84.054202

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  94. Computational Materials Design for High-performance Thermoelectrics Reviewed

    ASAHI Ryoji, HAZAMA Hirofumi, NAGASAKO Naoyuki, MATSUBARA Masato

    Ceramics Japan   Vol. 46 ( 6 ) page： 505 - 509   2011.6

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  95. Fabrication of Nanocomposite Thermoelectric Materials by a Pulsed Laser Deposition Method Reviewed

    Matsubara Masato, Azuma Hirozumi, Asahi Ryoji

    JOURNAL OF ELECTRONIC MATERIALS   Vol. 40 ( 5 ) page： 1176 - 1180   2011.5

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    DOI： 10.1007/s11664-011-1575-3

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  96. Thermoelectric Properties of Si2Ti-Type Al-(Mn,Cr,Fe)-Si Alloys Reviewed

    Toyama Yasuhiro, Hazama Hirofumi, Asahi Ryoji, Takeuchi Tsunehiro

    JOURNAL OF ELECTRONIC MATERIALS   Vol. 40 ( 5 ) page： 1052 - 1056   2011.5

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    DOI： 10.1007/s11664-011-1531-2

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  97. A Hybrid Quantum-Classical Simulation Study on Stress-Dependence of Li Diffusivity in Graphite Reviewed

    Ohba N., Ogata S., Tamura T., Yamakawa S., Asahi R.

    CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES   Vol. 75 ( 3-4 ) page： 247 - 265   2011.5

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  98. 1506 Hybrid quantum-classical simulation : development of O(N)-real-space DFT method and application to the Li-graphite intercalation compound

    Ohba Nobuko, Ogata Shuji, Kobayashi Ryo, Tamura Tomoyuki, Asahi Ryoji

    The Proceedings of The Computational Mechanics Conference   Vol. 2011 ( 0 ) page： 481 - 482   2011

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    Language：Japanese   Publishing type：Research paper (other academic)   Publisher：The Japan Society of Mechanical Engineers  

    DOI： 10.1299/jsmecmd.2011.24.481

  99. 906 Phase-field Modeling of Lithium Intercalation in Polycrystalline Oxide

    Yamakawa Shunsuke, Yamasaki Hisatsugu, Koyama Toshiyuki, Asahi Ryoji

    The Proceedings of The Computational Mechanics Conference   Vol. 2011 ( 0 ) page： 296 - 297   2011

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    Language：Japanese   Publishing type：Research paper (other academic)   Publisher：The Japan Society of Mechanical Engineers  

    DOI： 10.1299/jsmecmd.2011.24.296

  100. Selected contributions from the 3rd Theory Meets Industry International Workshop, TMI2009 (Nagoya, Japan, 11-13 November 2009) PREFACE Reviewed

    Tanaka Isao, Hafner Juergen, Wimmer Erich, Asahi Ryoji

    JOURNAL OF PHYSICS-CONDENSED MATTER   Vol. 22 ( 38 ) page： 380301   2010.9

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Physics Condensed Matter  

    DOI： 10.1088/0953-8984/22/38/380301

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    PubMed

  101. Electronic Structure and Thermoelectric Properties of Al-Mn-Fe-Si Alloys Reviewed

    Takeuchi T., Toyama Y., Hazama H., Asahi R.

    JOURNAL OF ELECTRONIC MATERIALS   Vol. 39 ( 9 ) page： 1433 - 1438   2010.9

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Electronic Materials  

    DOI： 10.1007/s11664-010-1240-2

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  102. Electronic Structure and Thermoelectric Properties of Si_2Ti-Type Al-(Mn, X)-Si (X=Cr, Fe) Alloys Reviewed

    TOYAMA Yasuhiro, HAZAMA Hirofumi, ASAHI Ryoji, TAKEUCHI Tsunehiro

    Journal of the Japan Institute of Metals and Materials   Vol. 74 ( 9 ) page： 605 - 609   2010.9

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    &nbsp;&nbsp;In order to make variation in thermoelectric properties of Si<sub>2</sub>Ti-type Al<sub>32</sub>Mn<sub>34</sub>Si<sub>34</sub>, which possesses a large magnitude of Seebeck coefficient exceeding 300 &mu;V/K, we partially substituted Fe and Cr for Mn, and succeeded in decreasing the number of valence electrons by the latter. The large, positive Seebeck coefficient up to 330 &mu;V/K was observed for Al<sub>32</sub>Cr<sub><i>x</i></sub>Mn<sub>34&minus;<i>x</i></sub>Si<sub>34</sub> (1&le;<i>x</i>&le;2.5), which consists almost solely of the phase of Si<sub>2</sub>Ti-type structure. The increase of hole concentration with increasing Cr concentration was confirmed by the fact that the electrical resistivity was decreased with Cr concentration. The positive sign and the decrease of Seebeck coefficient with increasing Cr concentration also lend a support on this scenario. The largest <i>ZT</i>-value with the positive sign of Seebeck coefficient (<i>p</i>-type behavior) was obtained at Al<sub>32</sub>Cr<sub>2.5</sub>Mn<sub>31.5</sub>Si<sub>34</sub>, and the resulting <i>ZT</i>-value was twice as large as the largest <i>ZT</i>-value of the ternary compound Al<sub>33</sub>Mn<sub>34</sub>Si<sub>33</sub> that possesses a <i>p</i>-type behavior.<br>

    DOI： 10.2320/jinstmet.74.605

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  103. Electronic Structure and Thermoelectric Properties of Si2Ti-Type Al-(Mn, X)-Si (X = Cr, Fe) Alloys Reviewed

    Toyama Yasuhiro, Hazama Hirofumi, Asahi Ryoji, Takeuchi Tsunehiro

    JOURNAL OF THE JAPAN INSTITUTE OF METALS   Vol. 74 ( 9 ) page： 605 - 609   2010.9

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  104. Study of Electronic Structure and Defect Formation in Ti1-x Ni1+x Sn Half-Heusler Alloys Reviewed

    Hazama Hirofumi, Asahi Ryoji, Matsubara Masato, Takeuchi Tsunehiro

    JOURNAL OF ELECTRONIC MATERIALS   Vol. 39 ( 9 ) page： 1549 - 1553   2010.9

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    DOI： 10.1007/s11664-010-1283-4

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  105. Thermoelectric Properties of Si2Ti-Type Al-Mn-Si Alloys Reviewed

    Takeuchi Tsunehiro, Toyama Yasuhiro, Yamamoto Akio, Hazama Hirofumi, Asahi Ryoji

    MATERIALS TRANSACTIONS   Vol. 51 ( 6 ) page： 1127 - 1135   2010.6

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    By using the first principle band calculations, we identified that Si<SUB>2</SUB>Ti-type Al-Mn-Si <I>C</I>54-phase possesses an electronic structure suitable for the thermoelectric materials. The formation range of the Al-Mn-Si <I>C</I>54-phase was determined by preparing samples at a number of different compositions, and the samples solely consisting of the <I>C</I>54-phase were successfully obtained around Al:Mn:Si=1:1:1. The carrier concentration of the Al-Mn-Si <I>C</I>54-phase was controlled by the partial substitution of the constituent elements, and behaviors in electrical properties characteristic to <I>n</I>-type and <I>p</I>-type thermoelectric materials were alternatively observed for the samples of a larger electron concentration and a smaller electron concentration, respectively. The absolute value of the Seebeck coefficient |<I>S</I>| was found to exceed 300 &mu;V/K for both <I>n</I>-type and <I>p</I>-type samples.

    DOI： 10.2320/matertrans.M2010022

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  106. Anomalies in the response of V, Nb, and Ta to tensile and shear loading: Ab initio density functional theory calculations Reviewed

    Nagasako Naoyuki, Jahnatek Michal, Asahi Ryoji, Hafner Juergen

    PHYSICAL REVIEW B   Vol. 81 ( 9 )   2010.3

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    DOI： 10.1103/PhysRevB.81.094108

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  107. Defect formation and phase stability of Cu2ZnSnS4 photovoltaic material Reviewed

    Nagoya Akihiro, Asahi Ryoji, Wahl Roman, Kresse Georg

    PHYSICAL REVIEW B   Vol. 81 ( 11 )   2010.3

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    DOI： 10.1103/PhysRevB.81.113202

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  108. Field-modulated thermopower in SrTiO3-based field-effect transistors with amorphous 12CaO center dot 7Al(2)O(3) glass gate insulator Reviewed

    Ohta Hiromichi, Masuoka Yumi, Asahi Ryoji, Kato Takeharu, Ikuhara Yuichi, Nomura Kenji, Hosono Hideo

    APPLIED PHYSICS LETTERS   Vol. 95 ( 11 )   2009.9

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Applied Physics Letters  

    DOI： 10.1063/1.3231873

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  109. Preparation of Conducting Polyaniline-Bismuth Nanoparticle Composites by Planetary Ball Milling Reviewed

    Anno H., Fukamoto M., Heta Y., Koga K., Itahara H., Asahi R., Satomura R., Sannomiya M., Toshima N.

    JOURNAL OF ELECTRONIC MATERIALS   Vol. 38 ( 7 ) page： 1443 - 1449   2009.7

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    DOI： 10.1007/s11664-009-0786-3

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  110. Thermoelectric Properties of Organic Charge-Transfer Compounds Reviewed

    Itahara H., Maesato M., Asahi R., Yamochi H., Saito G.

    JOURNAL OF ELECTRONIC MATERIALS   Vol. 38 ( 7 ) page： 1171 - 1175   2009.7

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    DOI： 10.1007/s11664-009-0791-6

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  111. Cu2ZnSnS4 as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study Reviewed

    Paier Joachim, Asahi Ryoji, Nagoya Akihiro, Kresse Georg

    PHYSICAL REVIEW B   Vol. 79 ( 11 )   2009.3

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Physical Review B - Condensed Matter and Materials Physics  

    DOI： 10.1103/PhysRevB.79.115126

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  112. e/a Determination for the transition metal element TM in Al-Cu-TM-Si (TM = Fe and Ru) approximants and B2-compounds by means of the FLAPW-Fourier method Reviewed

    Mizutani Uichiro, Asahi Ryoji, Takeuchi Tsunehiro, Sato Hirokazu, Kontsevoi Oleg Y., Freeman Arthur J.

    ZEITSCHRIFT FUR KRISTALLOGRAPHIE   Vol. 224 ( 1-2 ) page： 17 - 20   2009

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Zeitschrift fur Kristallographie  

    DOI： 10.1524/zkri.2009.1078

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  113. Failure of the Hume-Rothery stabilization mechanism in the Ag5Li8 gamma-brass studied by first-principles FLAPW electronic structure calculations Reviewed

    Mizutani U., Asahi R., Sato H., Noritake T., Takeuchi T.

    JOURNAL OF PHYSICS-CONDENSED MATTER   Vol. 20 ( 27 )   2008.7

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Physics Condensed Matter  

    DOI： 10.1088/0953-8984/20/27/275228

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  114. Materials design and development of functional materials for industry Reviewed

    Asahi Ryoji, Morikawa Takeshi, Hazama Hirofumi, Matsubara Masato

    JOURNAL OF PHYSICS-CONDENSED MATTER   Vol. 20 ( 6 ) page： 064227   2008.2

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Physics Condensed Matter  

    DOI： 10.1088/0953-8984/20/6/064227

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  115. Nanostructural characterization of TiNiSn-based half-Heusler compounds Reviewed

    Matsubara M., Asahi R., Nakagaki T., Isheim D., Seidman D. N.

    PROCEEDINGS ICT 07: TWENTY-SIXTH INTERNATIONAL CONFERENCE ON THERMOELECTRICS     page： 268 - 271   2008

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  116. Nanostructural characterization of TiNiSn-based half-Heusler compounds Reviewed

    Matsubara M.

    International Conference on Thermoelectrics, ICT, Proceedings     page： 263 - 266   2007.12

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    Language：English   Publishing type：Research paper (other academic)   Publisher：International Conference on Thermoelectrics, ICT, Proceedings  

    DOI： 10.1109/ICT.2007.4569475

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  117. Nitrogen complex species and its chemical nature in TiO2 for visible-light sensitized photocatalysis Reviewed

    Asahi Ryoji, Morikawa Takeshi

    CHEMICAL PHYSICS   Vol. 339 ( 1-3 ) page： 57 - 63   2007.10

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Chemical Physics  

    DOI： 10.1016/j.chemphys.2007.07.041

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  118. Crystallographic orientation analysis on calcium cobaltite ceramic grains textured by reactive-templated grain growth Reviewed

    Tani T.

    International Journal of Applied Ceramic Technology   Vol. 4 ( 4 ) page： 318 - 325   2007.8

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    Language：English   Publishing type：Research paper (other academic)   Publisher：International Journal of Applied Ceramic Technology  

    DOI： 10.1111/j.1744-7402.2007.02146.x

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  119. Properties of the gold oxides Au2O3 and Au2O: First-principles investigation Reviewed

    Shi Hongqing, Asahi Ryoji, Stampfl Catherine

    PHYSICAL REVIEW B   Vol. 75 ( 20 )   2007.5

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    DOI： 10.1103/PhysRevB.75.205125

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  120. Crystallographic orientation analysis on calcium cobaltite ceramic grains textured by reactive-templated grain growth Reviewed

    Tani Toshihiko, Itahara Hiroshi, Kadoura Hiroaki, Asahi Ryoji

    INTERNATIONAL JOURNAL OF APPLIED CERAMIC TECHNOLOGY   Vol. 4 ( 4 ) page： 318 - 325   2007

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  121. Mediated resonance effect of the vanadium 3d states on phase stability in the Al8V5 gamma-brass studied by first-principles FLAPW and LMTO-ASA electronic structure calculations Reviewed

    Mizutani U., Asahi R., Sato H., Takeuchi T.

    PHYSICAL REVIEW B   Vol. 74 ( 23 )   2006.12

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    DOI： 10.1103/PhysRevB.74.235119

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  122. Analysis of crystallographic orientation on textured ca-doped (ZnO) mIn2O3 ceramics by electron back scattering diffraction pattern Reviewed

    Kaga Hisashi, Tani Toshihiko, Kadoura Hiroaki, Seki Juntaro, Asahi Ryoji

    JOURNAL OF THE CERAMIC SOCIETY OF JAPAN   Vol. 114 ( 1335 ) page： 1022 - 1028   2006.11

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  123. Extremely small thermal conductivity of the Al-based Mackay-type 1/1-cubic approximants Reviewed

    Takeuchi Tsunehiro, Nagasako Naoyuki, Asahi Ryoji, Mizutani Uichiro

    PHYSICAL REVIEW B   Vol. 74 ( 5 )   2006.8

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Physical Review B - Condensed Matter and Materials Physics  

    DOI： 10.1103/PhysRevB.74.054206

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  124. First-principles calculations of Ag-Sb nanodot formation in thermoelectric AgPbmSbTe2+m (m=6,14,30) Reviewed

    Hazama H, Mizutani U, Asahi R

    PHYSICAL REVIEW B   Vol. 73 ( 11 )   2006.3

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Physical Review B - Condensed Matter and Materials Physics  

    DOI： 10.1103/PhysRevB.73.115108

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  125. The Hume-Rothery electron concentration rule for a series of gamma-brasses studied by full-potential linearized augmented plane wave (FLAPW) band calculations Reviewed

    Mizutani U, Asahi R, Sato H, Takeuchi T

    PHILOSOPHICAL MAGAZINE   Vol. 86 ( 3-5 ) page： 645 - 654   2006

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Philosophical Magazine  

    DOI： 10.1080/14786430500274899

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  126. Thermoelectric properties of Al-doped ZnO prepared by electrical field-assist sintering Reviewed

    Kaga Hisashi, Asahi Ryoji

    SCIENCE OF ENGINEERING CERAMICS III   Vol. 317-318   page： 811 - 814   2006

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  127. High-temperature thermoelectric power generation module of layered oxides improved by multistage structure with Bi-Te module Reviewed

    Asahi R.

    International Conference on Thermoelectrics, ICT, Proceedings   Vol. 2005   page： 358 - 361   2005.12

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    Language：English   Publishing type：Research paper (other academic)   Publisher：International Conference on Thermoelectrics, ICT, Proceedings  

    DOI： 10.1109/ICT.2005.1519960

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  128. Interpretation of the Hume-Rothery electron concentration rule in the T2Zn11 (T=Ni, Pd, Co, and Fe) gamma brasses based on first-principles FLAPW calculations Reviewed

    Asahi R, Sato H, Takeuchi T, Mizutani U

    PHYSICAL REVIEW B   Vol. 72 ( 12 )   2005.9

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    DOI： 10.1103/PhysRevB.72.125102

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  129. Thermoelectric properties of Ca-doped (ZnO)<inf>m</inf>in<inf>2</inf>O <inf>3</inf> ceramics and their improvement upon texture Reviewed

    Kaga H.

    Ceramic Transactions   Vol. 167   page： 127 - 136   2005.8

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  130. Verification of Hume-Rothery electron concentration rule in Cu5Zn8 and Cu9Al4 gamma brasses by ab initio FLAPW band calculations Reviewed

    Asahi R, Sato H, Takeuchi T, Mizutani U

    PHYSICAL REVIEW B   Vol. 71 ( 16 )   2005.4

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    DOI： 10.1103/PhysRevB.71.165103

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  131. Fully first-principles screened-exchange LDA calculations of excited states and optical properties of III-V semiconductors Reviewed

    Rhim SH, Kim M, Freeman AJ, Asahi R

    PHYSICAL REVIEW B   Vol. 71 ( 4 )   2005.1

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    DOI： 10.1103/PhysRevB.71.045202

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  132. High-temperature thermoelectric power generation module of layered oxides improved by multistage structure with Bi-Te module Reviewed

    Asahi R, Tani T, Itahara H, Kaga H, Okuda K

    ICT: 2005 24TH INTERNATIONAL CONFERENCE ON THERMOELECTRICS     page： 358 - 361   2005

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  133. Thermoelectric properties of Ca-doped (ZnO)(m)In2O3 ceramics and their improvement upon texture Reviewed

    Kaga H, Asahi R, Tani T

    DEVELOPMENTS IN DIELECTRIC MATERIALS AND ELECTRONIC DEVICES   Vol. 167   page： 127 - 136   2005

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  134. Thermoelectric Properties of Highly Textured Ca-Doped (ZnO)_mIn_2O_3 Ceramics Reviewed

    Kaga Hisashi, Asahi Ryoji, Tani Toshihiko

    Japanese journal of applied physics. Pt. 1, Regular papers & short notes   Vol. 43 ( 10 ) page： 7133 - 7136   2004.10

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physics  

  135. Thermoelectric Properties of Doped (ZnO)_mIn_2O_3 Reviewed

    Kaga Hisashi, Asahi Ryoji, Tani Toshihiko

    Japanese journal of applied physics. Pt. 1, Regular papers & short notes   Vol. 43 ( 6 ) page： 3540 - 3543   2004.6

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  136. First Principles Calculations of Auger Recombination and Impact Ionization Rates in Semiconductors Reviewed

    Picozzi S., Asahi R., Freeman A. J.

    JOURNAL OF COMPUTATIONAL ELECTRONICS   Vol. 2 ( 2-4 ) page： 197 - 202   2003.12

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  137. Growth of In2O3(ZnO)(5) platelet micro-crystals by flux methods Reviewed

    Xia CT, Asahi R, Tani T

    JOURNAL OF CRYSTAL GROWTH   Vol. 254 ( 1-2 ) page： 144 - 150   2003.6

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Crystal Growth  

    DOI： 10.1016/S0022-0248(03)01180-1

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  138. Characterization of Nitrogen-doped Titanium Oxide Photocatalyst Activated by Visible-light Reviewed

    OHWAKI Takeshi, MORIKAWA Takeshi, AOKI Koyu, ASAHI Ryoji, TAGA Yasunori, ISOMURA Noritake

    Hyomen Kagaku   Vol. 24 ( 1 ) page： 25 - 30   2003.1

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    Language：Japanese   Publishing type：Research paper (other academic)   Publisher：The Surface Science Society of Japan  

    N-doped titanium oxide photocatalyst is found to be activated by visible light irradiation as well as ultraviolet irradiation. We evaluated its crystal structure, N states in the lattice, composition, and surface morphology using X-ray diffiraction (XRD), X-ray photoemission spectroscopy (XPS), and scanning probe microscopy (SPM). As a result, it is found that the materials have rutile or anatase crystal structure with nitrogen doped into substitutional sites of oxygen in TiO<Sub>2</Sub>, which contributes band gap narrowing. It is also confirmed that XPS measurement was influenced by surface treatment such as Ar ion bombardment.

    DOI： 10.1380/jsssj.24.25

  139. Accurate first-principles detailed-balance determination of Auger recombination and impact ionization rates in semiconductors Reviewed

    Picozzi S, Asahi R, Geller CB, Freeman AJ

    PHYSICAL REVIEW LETTERS   Vol. 89 ( 19 )   2002.11

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Physical Review Letters  

    DOI： 10.1103/PhysRevLett.89.197601

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  140. Impact Ionization in GaAs within A Screened Exchange Density Functional Formalism Reviewed

    Picozzi S.

    Journal of Computational Electronics   Vol. 1 ( 3 ) page： 421 - 424   2002.10

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Journal of Computational Electronics  

    DOI： 10.1023/A:1020728414482

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  141. First-principles calculations for understanding high conductivity and optical transparency in InxCd1-x films Reviewed

    Asahi R, Wang A, Babcock JR, Edleman NL, Metz AW, Lane MA, Dravid VP, Kannewurf CR, Freeman AJ, Marks TJ

    THIN SOLID FILMS   Vol. 411 ( 1 ) page： 101 - 105   2002.5

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  142. Surface properties of the refractory metal-nitride semiconductor ScN: Screened-exchange LDA-FLAPW investigations Reviewed

    Stampfl C, Asahi R, Freeman AJ

    PHYSICAL REVIEW B   Vol. 65 ( 16 ) page： 1 - 4   2002.4

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    DOI： 10.1103/PhysRevB.65.161204

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  143. Impact ionization in GaAs: A screened exchange density-functional approach Reviewed

    Picozzi S, Asahi R, Geller CB, Continenza A, Freeman AJ

    PHYSICAL REVIEW B   Vol. 65 ( 11 ) page： 1 - 4   2002.3

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    DOI： 10.1103/PhysRevB.65.113206

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  144. Photocatalysts sensitive to visible light - Response Reviewed

    Asahi R, Morikawa T, Ohwaki T, Aoki K, Taga Y

    SCIENCE   Vol. 295 ( 5555 ) page： 627 - 627   2002.1

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  145. Electronic structure of misfit-layered calcium cobaltite Reviewed

    Asahi R, Sugiyama J, Tani T, Xia CT

    XXI INTERNATIONAL CONFERENCE ON THERMOELECTRICS, PROCEEDINGS ICT '02     page： 203 - 206   2002

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    Language：English   Publishing type：Research paper (other academic)  

    Web of Science

  146. Excited states and optical properties entirely from first principles: Extended FLAPW method and its graphical user interface Reviewed

    Kim MY, Asahi R, Freeman AJ

    JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN   Vol. 9 ( 3 ) page： 173 - 201   2002

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    Language：English   Publishing type：Research paper (other academic)  

    Web of Science

  147. Electronic structure of misfit-layered calcium cobaltite Reviewed

    Asahi R., Sugiyama J., Tani T.

    Physical Review B - Condensed Matter and Materials Physics   Vol. 66 ( 15 ) page： 1 - 7   2002

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Physical Review B - Condensed Matter and Materials Physics  

    DOI： 10.1103/PhysRevB.66.155103

    Web of Science

    Scopus

  148. Electronic structure of misfit-layered calcium cobaltite Reviewed

    Asahi R.

    International Conference on Thermoelectrics, ICT, Proceedings   Vol. 2002-January   page： 203 - 206   2002

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    Language：English   Publishing type：Research paper (other academic)   Publisher：International Conference on Thermoelectrics, ICT, Proceedings  

    DOI： 10.1109/ICT.2002.1190300

    Scopus

  149. Effect of GGA on the half-metallicity of the itinerant ferromagnet CoS2 Reviewed

    Shishidou T, Freeman AJ, Asahi R

    PHYSICAL REVIEW B   Vol. 64 ( 18 )   2001.11

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    Language：English   Publishing type：Research paper (other academic)  

    Web of Science

  150. Electronic structure and small polaron hole transport of copper aluminate Reviewed

    Ingram BJ, Mason TO, Asahi R, Park KT, Freeman AJ

    PHYSICAL REVIEW B   Vol. 64 ( 15 )   2001.10

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    Web of Science

  151. Computational band-structure engineering of III-V semiconductor alloys Reviewed

    Geller CB, Wolf W, Picozzi S, Continenza A, Asahi R, Mannstadt W, Freeman AJ, Wimmer E

    APPLIED PHYSICS LETTERS   Vol. 79 ( 3 ) page： 368 - 370   2001.7

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    Language：English   Publishing type：Research paper (other academic)  

    Web of Science

  152. Visible-light photocatalysis in nitrogen-doped titanium oxides Reviewed

    Asahi R, Morikawa T, Ohwaki T, Aoki K, Taga Y

    SCIENCE   Vol. 293 ( 5528 ) page： 269 - 271   2001.7

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    Web of Science

  153. Indium-cadmium-oxide films having exceptional electrical conductivity and optical transparency: Clues for optimizing transparent conductors Reviewed

    Wang A, Babcock JR, Edleman NL, Metz AW, Lane MA, Asahi R, Dravid VP, Kannewurf CR, Freeman AJ, Marks TJ

    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA   Vol. 98 ( 13 ) page： 7113 - 7116   2001.6

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  154. Band-Gap Narrowing of Titanium Dioxide by Nitrogen Doping Reviewed

    Morikawa Takeshi, Asahi Ryoji, Ohwaki Takeshi, AOKI Koyu, TAGA Yasunori

    Japanese journal of applied physics. Pt. 2, Letters   Vol. 40 ( 6 ) page： L561 - L563   2001.6

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    Language：English   Publishing type：Research paper (other academic)   Publisher：社団法人応用物理学会  

    DOI： 10.1143/JJAP.40.L561

  155. Electronic structure and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA, and screened-exchange LDA FLAPW calculations Reviewed

    Stampfl C, Mannstadt W, Asahi R, Freeman AJ

    PHYSICAL REVIEW B   Vol. 63 ( 15 )   2001.4

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    Language：English   Publishing type：Research paper (other academic)  

    Web of Science

  156. Band-Gap Narrowing of Titanium Dioxide by Nitrogen Doping. Reviewed

    Morikawa Takeshi, Asahi Ryoji, Ohwaki Takeshi, Aoki Koyu, Taga Yasunori

    Japanese Journal of Applied Physics   Vol. 40 ( 6 ) page： L561 - L563   2001

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    Language：English   Publishing type：Research paper (other academic)   Publisher：The Japan Society of Applied Physics  

    TiO<FONT SIZE="-1"><SUB>2</SUB></FONT>-based powder, including 0.1 at% of N doped in the rutile lattice, has been synthesized by oxidation of TiN. As a result, a significant shift of the absorption edge to a lower energy in the visible-light region has been observed. The substitutional doping of N into the TiO<FONT SIZE="-1"><SUB>2</SUB></FONT> lattice is found to be effective; its 2p states contribute to the band-gap narrowing by mixing with O 2p as shown in <I>ab initio</I> electronic structure calculations.

    DOI： 10.1143/JJAP.40.L561

  157. Effect of GGA on the half-metallicity of the itinerant ferromagnet CoS2 Reviewed

    Shishidou T., Freeman, A.J., Asahi, R.

    Physical Review B - Condensed Matter and Materials Physics   Vol. 64 ( 18 )   2001

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    Language：English   Publishing type：Research paper (other academic)   Publisher：Physical Review B - Condensed Matter and Materials Physics  

    DOI： 10.1103/PhysRevB.64.180401

    Scopus

  158. Screened-exchange LDA methods for films and superlattices with applications to the Si(100)2X1 surface and InAs/InSb superlattices Reviewed

    Asahi R, Mannstadt W, Freeman AJ

    PHYSICAL REVIEW B   Vol. 62 ( 4 ) page： 2552 - 2561   2000.7

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    Language：English   Publishing type：Research paper (other academic)  

    Web of Science

  159. Electronic and optical properties of anatase TiO2 Reviewed

    Asahi R, Taga Y, Mannstadt W, Freeman AJ

    PHYSICAL REVIEW B   Vol. 61 ( 11 ) page： 7459 - 7465   2000.3

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    Language：English   Publishing type：Research paper (other academic)  

    Web of Science

  160. Volume and composition dependence of direct and indirect band gaps in ordered ternary III-V semiconductor compounds: A screened-exchange LDA study Reviewed

    Picozzi S, Continenza A, Asahi R, Mannstadt W, Freeman AJ, Wolf W, Wimmer E, Geller CB

    PHYSICAL REVIEW B   Vol. 61 ( 7 ) page： 4677 - 4684   2000.2

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    Web of Science

  161. Moss-Burstein and plasma reflection characteristics of heavily doped n-type InxGa1-xAs and InPyAs1-y Reviewed

    Charache GW, DePoy DM, Raynolds JE, Baldasaro PF, Miyano KE, Holden T, Pollak FH, Sharps PR, Timmons ML, Geller CB, Mannstadt W, Asahi R, Freeman AJ, Wolf W

    JOURNAL OF APPLIED PHYSICS   Vol. 86 ( 1 ) page： 452 - 458   1999.7

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    Language：English   Publishing type：Research paper (other academic)  

    Web of Science

  162. Optical properties and electronic structures of semiconductors with screened-exchange LDA Reviewed

    Asahi R, Mannstadt W, Freeman AJ

    PHYSICAL REVIEW B   Vol. 59 ( 11 ) page： 7486 - 7492   1999.3

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    Language：English   Publishing type：Research paper (other academic)  

    Web of Science

  163. Micromachined sensors using polysilicon sacrificial layer etching technology Reviewed

    Tabata O, Shimaoka K, Asahi R, Sugiyama S

    SENSORS AND MATERIALS   Vol. 8 ( 1 ) page： 57 - 67   1996

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    Language：English   Publishing type：Research paper (other academic)  

    Web of Science

  164. MICROMACHINED SENSORS USING POLYSILICON SACRIFICIAL LAYER ETCHING TECHNOLOGY Reviewed

    SUGIYAMA S, TABATA O, SHIMAOKA K, ASAHI R

    INTERNATIONAL ELECTRON DEVICES MEETING 1994 - IEDM TECHNICAL DIGEST     page： 127 - 130   1994

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    Language：English   Publishing type：Research paper (other academic)  

    Web of Science

  165. ANISOTROPIC ETCHING OF SILICON IN TMAH SOLUTIONS Reviewed

    TABATA O, ASAHI R, FUNABASHI H, SHIMAOKA K, SUGIYAMA S

    SENSORS AND ACTUATORS A-PHYSICAL   Vol. 34 ( 1 ) page： 51 - 57   1992.7

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    Language：English   Publishing type：Research paper (other academic)  

    Web of Science

  166. INTEGRATED PYROELECTRIC INFRARED-SENSOR USING PVDF THIN-FILM DEPOSITED BY ELECTRO-SPRAY METHOD Reviewed

    ASAHI R, SAKATA J, TABATA O, MOCHIZUKI M, SUGIYAMA S, TAGA Y

    FERROELECTRIC THIN FILMS III   Vol. 310   page： 79 - 84   1992

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    Language：English   Publishing type：Research paper (other academic)  

    Web of Science

  167. INFRARED LINEAR IMAGE SENSOR USING A POLY-SI PN JUNCTION DIODE-ARRAY Reviewed

    TANAKA A, SUZUKI M, ASAHI R, TABATA O, SUGIYAMA S

    INFRARED PHYSICS   Vol. 33 ( 4 ) page： 229 - 236   1992

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    Language：English   Publishing type：Research paper (other academic)  

    Web of Science

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To the head of Papers.▲

Books 9

  1. Multiscale Simulations for Electrochemical Devices

    （ Role： Edit）

    Jenny Stanford  2020  （ ISBN:978-981-4800-71-6 ）

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    Total pages：330   Language：English Book type：Scholarly book

  2. Liイオン伝導体のハイスループット計算技術

    旭良司、三輪和利（ Role： Joint author）

    セラミックデータブック ２０２１／２２  2021.12 

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    Total pages：4   Responsible for pages：29-32   Language：Japanese Book type：Textbook, survey, introduction

  3. Multiscale Simulations for Electrochemical Devices

    R. Asahi, R. Jinnouchi（ Role： Joint author ,  Atomistic Modeling of Photoelectric Cells for Artificial Photosynthesis）

    Jenny Stanford  2020  （ ISBN:978-981-4800-71-6 ）

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    Total pages：330   Responsible for pages：107-146   Language：English Book type：Scholarly book

  4. 可視光応答型光触媒の実用化技術

    （ Role： Joint author ,  可視光応答型光触媒の設計）

    シーエムシー出版  2010 

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    Responsible for pages：18-26   Language：Japanese Book type：Scholarly book

  5. Properties and Applications of Complex Intermetallics Reviewed International journal

    Ryoji Asahi（ Role： Joint author ,  FIRST-PRINCIPLES CALCULATIONS AND APPLICATIONS FOR MATERIALS DESIGN）

    World Scientific Publishing  2009.8 

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    Total pages：460   Responsible for pages：279-290   Language：English Book type：Scholarly book

    DOI： https://doi.org/10.1142/9789814261647_0007

  6. Diffuse Scattering and the Fundamental Properties of Materials

    U. Mizutani, R. Asahi, H. Sato, and T. Takeuchi（ Role： Joint author ,  Ab Initio Test of the Hume-Rothery Electron Concentration Rule for Gamma-Brasses）

    Momentum Press  2009 

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    Responsible for pages：283-302   Language：English Book type：Scholarly book

  7. 可視光応答型光触媒－材料設計から実用化までのすべて－

    （ Role： Joint author ,  バンドギャップ狭窄法による可視光応答化）

    シーエムシー出版  2005.9 

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    Responsible for pages：18-25   Language：Japanese Book type：Scholarly book

  8. Solid-State Photoemission and Related Methods International journal

    A.J. Freeman, R. Asahi, A. Continenza, and R. Wu（ Role： Joint author ,  Electronic Structure Theory for Ground and Excited State Properties of Materials）

    Wiley-VCH  2003 

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    Responsible for pages：1-49   Book type：Scholarly book

  9. Sci. Rep. Kanazawa Univ.

    Y. Ohno, R. Asahi（ Role： Joint author ,  Theory of a Quasi-One Dimensional Organic Ferromagnet, m-Polydiphenylcarbene）

    1986 

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    Responsible for pages：5-29   Language：English

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To the head of Books.▲

KAKENHI (Grants-in-Aid for Scientific Research) 3

  1. 同時ドープされた金属酸化物材料の巨大誘電率発現機構の解明と材料設計

    Grant number：23H04105  2023.4 - 2025.3

    科学研究費助成事業  学術変革領域研究(A)

    旭 良司

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    Authorship：Principal investigator 

    Grant amount：\11050000 （ Direct Cost: \8500000 、 Indirect Cost：\2550000 ）

  2. 局所構造記述子を用いた複合欠陥含有誘電体材料の解析と設計手法の探索

    Grant number：21H05560  2021.9 - 2023.3

    科学研究費助成事業  学術変革領域研究(A)

    旭 良司

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    Authorship：Principal investigator 

    Grant amount：\13000000 （ Direct Cost: \10000000 、 Indirect Cost：\3000000 ）

  3. Development of hybrid quantum-classical simulation scheme for chemical reaction in nano-scale liquid-solid interface under electric field

    Grant number：23310074  2011.4 - 2014.3

    OGATA Shuji

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    Authorship：Collaborating Investigator(s) (not designated on Grant-in-Aid) 

    We have developed the divide-and-conquer-type, order-N real-space density-functional-theory (DC-RGDFT) code. Using the DC-RGDFT, we have performed the first-principles molecular dynamics simulation about the Li-ion transfer through the interface between the solid-electrolyte-interface and liquid electrolyte in the Li-ion battery to find the enhancement mechanism of the Li-ion transfer rate by the salt. Installing the DC-RGDFT to the hybrid quantum-classical code, a large-scale hybrid simulation is performed for the thermal diffusion of Li-ions in graphite with or without external electric field in the Li-ion battery.

To the head of KAKENHI (Grants-in-Aid for Scientific Research).▲