SAMURAI - NIMS Researchers Database

ホーム > グループから探す > ナノアーキテクトニクス材料研究センター > 半導体材料分野 > 第一原理量子物性グループ

ナノアーキテクトニクス材料研究センター 半導体材料分野 第一原理量子物性グループ

[論文] [書籍] [会議録] [口頭発表] [その他の文献]

論文

2026
  1. Miyu Onishi, Ayako Nakata, Hiromi Nakai. First-principles prediction of supported metal nanoparticle structures based on Wulff–Winterbottom construction. Chemical Physics Letters. 897 142957-142957-8. 2026. Open Access
  2. Shih-Huang Pan, Minoru Otani, Tsuyoshi Miyazaki, Jyh-Chiang Jiang. Unraveling the nitrogen fixation and electrochemical reduction to ammonia on IrO2 (1 1 0): DFT, ESM-RISM, and microkinetic simulation. Journal of Catalysis. 453 116566-116566-11. 2026. Open Access
  3. Koki Otsuka, Anh Khoa Augustin Lu, Koji Shimizu, Satoshi Watanabe. Distance-insensitive Graph Neural Networks and multi-task learning for accurate prediction of adsorption energies on alloy nanoclusters. Computational Materials Science. 274 114987-114987-9. 2026. Open Access
  4. Yoshiki Sakuma, Keisuke Atsumi, Takanobu Hiroto, Jun Nara, Akihiro Ohtake, Yuki Ono, Takashi Matsumoto, Yukihiro Muta, Kai Takeda, Emi Kano, Toshiki Yasuno, Xu Yang, Nobuyuki Ikarashi, Asato Suzuki, Michio Ikezawa, Shuhong Li, Tomonori Nishimura, Kaito Kanahashi, Kosuke Nagashio. Self-aligned and self-limiting van der Waals epitaxy of monolayer MoS2 for scalable 2D electronics. Nature Communications. 17 [1] 602-1-602-10. 2026. Open Access
  5. Ibuki Masuda, Yasunori Futamura, Jianbo Lin, Anh Khoa Augustin Lu, Ryo Tamura, Tsuyoshi Miyazaki, Tetsuya Sakurai. Modularity Regularized Locality Preserving Projection. Communications in Computer and Information Science. 2754 528-539. 2026. Open Access
  6. Hiroyuki Ishihara, Masato Oda, Tsuyoshi Miyazaki. Stable structures of (VGaVN) n defects in bulk GaN. Applied Physics Letters. 129 [8] 081908-1-081908-6. 2026. Open Access
  7. Shuhong Li, Juiteng Chang, Keisuke Atsumi, Kosei Matsumoto, Itsuki Tanaka, Tomonori Nishimura, Kaito Kanahashi, Takahiro Nagata, Jun Nara, Yoshiki Sakuma, Emi Kano, Nobuyuki Ikarashi, Kosuke Nagashio. MOCVD‐Grown MoS 2 Wafers as a Transfer‐Free Platform for Top‐Gate Devices via Dry Interface Engineering. Advanced Materials. 38 [45] e73931-1-e73931-9. 2026. Open Access
  8. Anh Khoa Augustin Lu, Naoki Maekawa, Akane Ikeda, Koji Shimizu, Hiroshi Masuda, Hidehiro Yoshida, Satoshi Watanabe. Study of the ion mobility in defect-laden ZrO 2 under an electric field using neural network with predictions for Born effective charges. Physical Review Materials. 10 [6] 066001-1-066001-11. 2026. Open Access
  9. F Ferracina, A K A Lu, X N Du, N Chen, M I Ojovan, H Suito, D V Louzguine-Luzgin. Viscosity rise of supercritical liquid copper above the Frenkel line and related structural features: a molecular dynamics and topological data analysis study. Journal of Physics: Condensed Matter. 38 [20] 205702-205702-15. 2026. Open Access
  10. Masato Oda, Tsuyoshi Miyazaki. Stabilities and electronic states of Mg layers in the polarity inversion layer at GaN(0001) interfaces. Japanese Journal of Applied Physics. 65 [1] 011001-011001-5. 2026. Open Access
  11. Akihiro Ohtake, Jun Nara, Yoshiki Sakuma. Epitaxial configuration of unidirectionally aligned MoS2 monolayer on sapphire. Journal of Applied Physics. 139 [2] 024303-1-024303-7. 2026. Open Access
2025
  1. Kentaro Miyamoto, Koji Shimizu, Anh Khoa Augustin Lu, Satoshi Watanabe. Construction of Machine Learning Potentials toward the Exploration of Alloy Cluster Catalysts. e-Journal of Surface Science and Nanotechnology. 23 [2] 188-192. 2025. Open Access
  2. Shungo Arai, Koji Shimizu, Anh Khoa Augustin Lu, Hiroshi Masuda, Hidehiro Yoshida, Satoshi Watanabe. Charge States of Ions around Σ5(310)/[001] Grain Boundary in Cubic-ZrO<sub>2</sub> Revealed by First-principles Calculations. e-Journal of Surface Science and Nanotechnology. 23 [4] 323-327. 2025. Open Access
  3. V. Wang, J.B. Lin, E.Z. Liang, T. Ohno, J. Nara, W.T. Geng. Effect of direct interlayer coupling on the moiré potentials in twisted WSe2/MoSe2 heterobilayers. Physica B: Condensed Matter. 699 416873-416873-6. 2025. Open Access
  4. Saeko Yamaguchi, Peidong Hu, Hanlong Ya, Peipei Xiao, Ayako Nakata, Tsuyoshi Miyazaki, Yoshitada Morikawa, Junko N. Kondo, Kotaro Tange, Kenichi Tonokura, Masanori Takemoto, Yasuo Yonezawa, Toshiyuki Yokoi, Kenta Iyoki, Tatsuya Okubo, Toru Wakihara. Adsorption behavior of low-concentration nitrous oxide on natural mordenite zeolite. Microporous and Mesoporous Materials. 388 113550-113550-6. 2025. Open Access
  5. D.V. Louzguine-Luzgin, M. Okugawa, A.K.A. Lu, Yu.P. Ivanov, A.L. Greer. Ultrahigh strength in Ti-Fe-Sn-Nb alloys through short-range chemical and topological ordering. Journal of Alloys and Compounds. 1027 180542-180542-6. 2025. Open Access
  6. Michael I. Ojovan, Anh Khoa Augustin Lu, Dmitri V. Louzguine-Luzgin. Massive Fluctuations in the Derivatives of Pair Distribution Function Minima and Maxima During the Glass Transition. Metals. 15 [8] 869-869-12. 2025. Open Access
  7. Emi Kano, Jun Nara, Koki Takenaka, Toshiki Yasuno, Keisuke Atsumi, Shuhong Li, Tomonori Nishimura, Kaito Kanahashi, Jun Uzuhashi, Kosuke Nagashio, Yoshiki Sakuma, Nobuyuki Ikarashi. Direct observation of atomic configuration of a highly oriented MoS2 film/α-Al2O3 (0001) using atomic resolution electron microscopy. Applied Physics Letters. 127 [25] 252102-1-252102-6. 2025. Open Access
  8. Akihiro Fujii, Anh Khoa Augustin Lu, Koji Shimizu, Satoshi Watanabe. A straightforward gradient-based approach for designing superconductors with high critical temperature: exploiting domain knowledge via adaptive constraints. Digital Discovery. 4 [12] 3662-3673. 2025. Open Access
  9. Makoto Naka, Yukitoshi Motome, Tsuyoshi Miyazaki, Hitoshi Seo. Nonrelativistic Piezomagnetic Effect in an Organic Altermagnet. Journal of the Physical Society of Japan. 94 [8] 083702-1-083702-5. 2025. Open Access
  10. Kaito Kanahashi, Itsuki Tanaka, Tomonori Nishimura, Kohei Aso, Anh Khoa Augustin Lu, Satoru Morito, Limi Chen, Takafumi Kakeya, Satoshi Watanabe, Yoshifumi Oshima, Yukiko Yamada-Takamura, Keiji Ueno, Amin Azizi, Kosuke Nagashio. Dimensionality-Induced Transition from Degenerate to Nondegenerate States in Nb-Doped WSe2. ACS Nano. 19 [10] 10244-10254. 2025. Open Access
  11. Hiroshi Idzuchi, Andres E. Llacsahuanga Allcca, Anh Khoa Augustin Lu, Mitsuhiro Saito, Subhadip Das, John F. Ribeiro, Michel Houssa, Ruishen Meng, Kazutoshi Inoue, Xing-Chen Pan, Katsumi Tanigaki, Yuichi Ikuhara, Takeshi Nakanishi, Yong P. Chen. Enhanced ferromagnetism in an artificially stretched lattice in quasi-two-dimensional C r 2 G e 2 T e 6 . Physical Review B. 111 [2] L020402-1-L020402-7. 2025. Open Access

書籍

会議録

口頭発表

2026
  1. 畠山裕生, LU, Anh Khoa Augustin, 渡邉聡. Theoretical study of WS2 thin film on an amorphous SiO2 substrate. 2026年日本表面真空学会学術講演会（JVSS 2026）. 2026.
  2. 荒井俊吾, Loche Philip, LU, Anh Khoa Augustin, Langer Marcel, Ceriotti Michele, 渡邉聡. Toward electric-field molecular dynamics near ZrO2 grain boundaries with an electric-field-aware machine learning interatomic potential. 2026年日本表面真空学会学術講演会（JVSS 2026）. 2026.
  3. LU, Anh Khoa Augustin, 渡邉聡. Development and applications of charge-aware machine-learning models to investigate ionic behaviors under electric fields. 2026年日本表面真空学会学術講演会（JVSS 2026）. 2026. 招待講演
  4. Emi Kano, NARA, Jun, Keisuke Atsumi, Shuhong Li, Tomonori Nishimura, Kaito Kanahashi, UZUHASHI, Jun, Kosuke Nagashio, SAKUMA, Yoshiki, Nobuyuki Ikarashi. Atomic resolution analysis of highly oriented MoS2/sapphire interface. 2026 International Conference on Solid State Devices and Materials. 2026.
  5. HORI Yuya, ルー アン コア オーグスティン, FUJII Akihiro, WATANABE Satoshi. 自己教師あり材料表現学習におけるPoincaré埋め込みの有効性の検証. 第87回応用物理学会秋季学術講演会. 2026.
  6. HIRAI Daisuke, FUJII Keitaro, FUJII Akihiro, ルー アン コア オーグスティン, WATANABE Satoshi. 勾配ベースの組成の逆設計に基づく誘電体の探索. 第87回応用物理学会秋季学術講演会. 2026.
  7. 長田 貴弘, 佐久間 芳樹, グイイ イブラヒマ, 高木 康多, 小畠 雅明, 福田 竜生, 奈良 純, 張 睿騰, 西村 知紀, 金橋 魁利, 長汐 晃輔. 大気圧近傍水素雰囲気-硬X線光電子分光計測による単層MoS2/サファイア界面構造変化の評価. 2026年第87回 応用物理学会 秋季学術講演会. 2026.
  8. OTSUKA Koki, SHIMIZU Koji, LU, Anh Khoa Augustin, WATANABE Satoshi. Development of a Composition Optimization Method for Finding High-Entropy Alloy Nanoparticle Catalysts via Machine Learning. The 13th Vacuum and Surface Sciences Conference of Asia and Australia & 71st KVS Summer Annual Conference. 2026.
  9. 畠山 裕生, LU, Anh Khoa Augustin, 渡邉 聡. First-principles study of monolayer WS2 on an amorphous SiO2 substrate. 日本表面真空学会 2026年度関東支部講演大会 –AI 4 Surface Science–. 2026.
  10. 荒井 俊吾, Philip Loche, LU, Anh Khoa Augustin, Marcel F. Langer, Michelle Ceriotti, 渡邉 聡. An electric-field-aware machine learning interatomic potential for ion dynamics near ZrO2 grain boundaries. 日本表面真空学会 2026年度関東支部講演大会 –AI 4 Surface Science–. 2026.
  11. LU, Anh Khoa Augustin, 荒井 俊吾, Yutack PARK, Seungwu HAN, MIYAZAKI, Tsuyoshi, 渡邉 聡. Towards Fast and Accurate Charge-Aware Neural Network Force Fields with the Multitask SevenNet-Polar Architecture. 日本表面真空学会 2026年度関東支部講演大会 –AI 4 Surface Science–. 2026.
  12. LU, Anh Khoa Augustin, KANAHASHI Kaito, NAGASHIO Kosuke, WATANABE Satoshi. Ab initio study of the impact of Se vacancies on Nb-doping of WSe2. JPS 2026 Spring Meeting (日本物理学会 2026年春季大会). 2026.
  13. MIYAZAKI, Tsuyoshi. Theoretical study of complex nano-scale systems with a large-scale DFT code CONQUEST. SEED Seminar. 2026. 招待講演
  14. YAMAGUCHI, Takahide, HINO, Koki, SASAMA, Yosuke, MOHAMMAD, Monish, KIKKAWA, Jun, アマリア ワルダ, MIYAZAKI, Tsuyoshi. Highly conductive interface between single-crystalline α-MoO3 and hydrogen-terminated diamond. Hasselt Diamond Workshop 2026 - SBDD XXX. 2026.
  15. LU, Anh Khoa Augustin, KANAHASHI Kaito, NAGASHIO Kosuke, WATANABE Satoshi. Ab initio study of the role of Se vacancies in p-type doping of Nb-substituted WSe2. 現代表面科学の到達点とフロンティアを越えて. 2026.
2025
  1. NAKATA, Ayako, LI, Shengzhou, MIYAZAKI, Tsuyoshi. Electronic structure analysis of size and site dependences in Pt nanoparticles by Large-scale DFT. Pacifichem 2025. 2025.
  2. NAKATA, Ayako, ボウラー デービット ロバート, MIYAZAKI, Tsuyoshi. Efficient analysis of local properties in large systems by large-scale DFT and statistical methods. Pacifichem 2025. 2025.
  3. LU, Anh Khoa Augustin, LIN, Jianbo, TAMURA, Ryo, WATANABE Satoshi, MIYAZAKI, Tsuyoshi. Study of silica under pressure with locally averaged atomic fingerprints and unsupervised learning. Material Research Meeting 2025 (MRM 2025). 2025.
  4. YATMEIDHY, Amran, JAMIN Timothee, LU, Anh Khoa Augustin, MIYAZAKI, Tsuyoshi. Unsupervised identification of defect structures in gallium nitride. Material Research Meeting 2025 (MRM 2025). 2025. Open Access
  5. Ibuki Masuda, Yasunori Futamura, LIN, Jianbo, LU, Anh Khoa Augustin, TAMURA, Ryo, MIYAZAKI, Tsuyoshi, Tetsuya Sakurai. Modularity Regularized Locality Preserving Projection. 32nd International Conference on Neural Information Processing (ICONIP 2025). 2025.
  6. SAKUMA, Yoshiki, HIROTO, Takanobu, NARA, Jun, OHTAKE, Akihiro, 小野 祐樹, 松本 貴士. Grain Boundary-mediated Self-aligned Single Crystallization of MoS2 Monolayers on Sapphire Substrates in MOCVD. RPGR 2025 (The 16th International Conference on Recent Progress in Graphene and 2D Materials Research). 2025.
  7. OHTAKE, Akihiro, NARA, Jun, SAKUMA, Yoshiki. Epitaxial orientation of monolayer MoS2(0001) on sapphire. RPGR 2025 (The 16th International Conference on Recent Progress in Graphene and 2D Materials Research). 2025.
  8. LU, Anh Khoa Augustin, LIN, Jianbo, TAMURA, Ryo, WATANABE Satoshi, MIYAZAKI, Tsuyoshi. Effect of Pressure on Silica Studied with Locally Averaged Atomic Fingerprints and Unsupervised Learning. The 26th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-26). 2025.
  9. YATMEIDHY, Amran, JAMIN Timothee, LU, Anh Khoa Augustin, MIYAZAKI, Tsuyoshi. Unsupervised analysis of defects in gallium nitride. The 26th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-26). 2025.
  10. MIYAZAKI, Tsuyoshi. Large-scale DFT study of complex nano-scale materials using CONQUEST. 9th International Conference on Mathematics: Pure, Applied and Computation (ICoMPAC 2025). 2025. 招待講演
  11. LU, Anh Khoa Augustin, MAEKAWA Naoki, IKEDA Akane, SHIMIZU Koji, MASUDA Hiroshi, YOSHIDA Hidehiro, WATANABE Satoshi. Study of electric field-induced ion diffusion in defect-laden tetragonal ZrO2 with charge-aware machine learning potentials. Annual Meeting of the Japan Society of Vacuum and Surface Science 2025 (JVSS 2025). 2025.
  12. YATMEIDHY, Amran, JAMIN Timothee, LU, Anh Khoa Augustin, MIYAZAKI, Tsuyoshi. Characterization of defect structures in gallium nitride via unsupervised learning. The Physical Society of Japan 2025 Annual (80th) Meeting. 2025.
  13. LU, Anh Khoa Augustin, KANAHASHI Kaito, NAGASHIO Kosuke, WATANABE Satoshi. First principles study of the impact of Se vacancies on Nb-doped WSe2. The 23rd International Vacuum Congress (IVC-23). 2025.
  14. 佐久間 芳樹, 廣戸 孝信, 奈良 純, 大竹 晃浩, 小野 祐樹, 松本 貴士. 結晶粒界を介したサファイア基板上の単層MoS2に自己配列単結晶化. 第86回応用物理学会秋季学術講演会. 2025.
  15. 佐久間 芳樹, 廣戸 孝信, 奈良 純, 小野 祐樹, 松本 貴士. MOCVD法によるc面サファイア基板上MoS2単層膜の自己停止成長. 第86回応用物理学会秋季学術講演会. 2025.
  16. 狩野 絵美, 奈良 純, 安野 寿輝, 田中 怜多, 楊 旭, 渥美 圭脩, 李 曙紅, 長汐 晃輔, 佐久間 芳樹, 五十嵐 信行. 高配向MoS₂/サファイア界面における積層構造のTEM解析. 第86回応用物理学会秋季学術講演会. 2025.
  17. LU, Anh Khoa Augustin, LIN, Jianbo, TAMURA, Ryo, WATANABE Satoshi, MIYAZAKI, Tsuyoshi. Study of pressure effects in SiO2 glass using unsupervised learning. PSI-K 2025 Conference. 2025.
  18. NAKATA, Ayako, LI, Shengzhou, ボウラー デービット, MIYAZAKI, Tsuyoshi. Efficient local electronic structure analysis for large-scale DFT calculations of metallic nanoparticle catalysts. Psi-k conference 2025. 2025.
  19. MIYAZAKI, Tsuyoshi, ボウラー デービット ロバート, NAKATA, Ayako, Lionel Truflandier. Recent development and applications of the large-scale and linear-scaling DFT code CONQUEST. PSI-K CONFERENCE 2025. 2025.
  20. NARA, Jun, OHTAKE, Akihiro, SAKUMA, Yoshiki. Rumpling structure of Al2O3 surface caused by the coulomb interaction in MoS2/Al2O3 system. The 38th European Conference on Surface Science (ECOSS 38). 2025.
  21. NAKATA, Ayako, LI, Shengzhou, ボウラー デービット, MIYAZAKI, Tsuyoshi. Large-scale DFT calculation method and its applications on metallic nanoparticle catalysts. ACS Fall 2025. 2025. 招待講演
  22. NAKATA, Ayako, LI, Shengzhou, ボウラー デービット, MIYAZAKI, Tsuyoshi. Large-scale DFT calculations on the site and size dependence of the electronic structure of metallic nanoclusters. The Molecular Quantum Mechanics Conferences (MQM) 2025. 2025.
  23. NAKATA, Ayako, LI, Shengzhou, ボウラー デービット, MIYAZAKI, Tsuyoshi. Theoretical search for characteristic atoms in metallic nanoparticles by Large-scale DFT and statistical analysis. 11th Conference of the Asia-Pacific Association of Theoretical and Computational Chemistry (APATCC11). 2025. 招待講演
  24. LU, Anh Khoa Augustin, LIN, Jianbo, TAMURA, Ryo, WATANABE Satoshi, MIYAZAKI, Tsuyoshi. Silica under pressure: structure analysis with locally averaged atomic fingerprints and unsupervised learning. 日本表面真空学会 第8回若手部会研究会 & 関東支部10周年記念シンポジウム (JVSS young researchers / Kanto branch event). 2025.
  25. LU, Anh Khoa Augustin, LIN, Jianbo, TAMURA, Ryo, WATANABE Satoshi, MIYAZAKI, Tsuyoshi. Extracting structural features of the medium-range order in silica using locally averaged descriptors and unsupervised learning. Symposium on Hyper-Ordered Structure Sciences (HOSS Symposium). 2025.

その他の文献