論文

• Aoi Matsuda, Takeshi Aihara, Shin Kiyohara, Yu Kumagai, Michikazu Hara, Keigo Kamata. Copper Phosphate Nanostructures as Catalysts for the Direct Methane Oxidation, ACS Applied Nano Materials, Vol. 7, 9, 10155–10167, Apr. 2024.  公式リンク  
  
• Aoi Matsuda, Takeshi Aihara, Shin Kiyohara, Yu Kumagai, Michikazu Hara, Keigo Kamata. Copper Phosphate Nanostructures as Catalysts for the Direct Methane Oxidation, ACS Applied Nano Materials, Vol. 7, 9, 10155–10167, Apr. 2024.  公式リンク  
  
• Akira Takahashi, Kei Terayama, Yu Kumagai, Ryo Tamura, Fumiyasu Oba. Fully autonomous materials screening methodology combining first-principles calculations, machine learning and high-performance computing system, Science and Technology of Advanced Materials: Methods, Taylor & Francis, Vol. 3, No. 1, 2261834, Oct. 2023.  公式リンク  
  
• Takafumi Yamamoto, Shogo Kawaguchi, Taiki Kosuge, Akira Sugai, Naoki Tsunoda, Yu Kumagai, Kosuke Beppu, Takuya Ohmi, Teppei Nagase, Kotaro Higashi, Kazuo Kato, Kiyofumi Nitta, Tomoya Uruga, Seiji Yamazoe, Fumiyasu Oba, Tsunehiro Tanaka, Masaki Azuma, Saburo Hosokawa. Emergence of Dynamically‐Disordered Phases During Fast Oxygen Deintercalation Reaction of Layered Perovskite, Advanced Science, Vol. 10, 2301876, Apr. 2023.  公式リンク  
  
• S. Kiyohara, D. Mora-Fonz, A. Shluger, Y. Kumagai, F. Oba. Unique atomic and electronic structures of oxygen vacancies in amorphous SnO2 from first principles and informatics, Journal of Physical Chemistry C, vol. 126, pp. 18833–18838, Nov. 2022.  公式リンク  
  
• T. Gake, Y. Kumagai, A. Takahashi, H. Hiramatsu, F. Oba. Defect formation and carrier compensation in layered oxychalcogenide La2CdO2Se2: an insight from first principles, Journal of Materials Chemistry C, vol. 10, pp. 16828, Oct. 2022.  公式リンク  
  
• K. Matsuzaki, N. Tsunoda, Y. Kumagai, Y. Tang, K. Nomura, F. Oba, HIDEO HOSONO. Hole-doping to a Cu(I)-based semiconductor with an isovalent cation: Utilizing a complex defect as a shallow acceptor, Journal of the American Chemical Society, vol. 144, pp. 16572–16578, Sept. 2022.  公式リンク  
  
• Y. Wang, S. Bruyère, Y. Kumagai, N. Tsunoda, F. Oba, J. Ghanbaja, H. Sun, B. Daib, J. F. Pierson. Tuning the optical band gap and electrical properties of NiO thin films by nitrogen doping: a joint experimental and theoretical study, RSC Advances, vol. 12,, pp. 21940-21945, Aug. 2022.  公式リンク  
  
• K. Morita, Y. Kumagai, F. Oba, A. Walsh. Switchable electric dipole from polaron localization in dielectric crystals, Physical Review Letters, vol. 129, pp. 017601(1)-017601(6), June 2022.  公式リンク  
  
• Akira Takahashi, Yu Kumagai, Hirotaka Aoki, Ryo Tamura, Fumiyasu Oba. Adaptive sampling methods via machine learning for materials screening, Science and Technology of Advanced Materials: Methods, Vol. 2, Issue 1, p. 55-66, Apr. 2022.  公式リンク  
  
• N. Tsunoda, Y. Kumagai, F. Oba. Recommendation of interstitial hydrogen positions in metal oxides, Computational Materials Science, vol. 203, pp. 111068, Feb. 2022.  公式リンク  
  
• Y. Kumagai, N. Tsunoda, A. Takahashi, F. Oba. Insights into oxygen vacancies from high-throughput first-principles calculations, Physical Review Materials, vol. 5, pp. 123803, Dec. 2021.  公式リンク  
  
• R. Kikuchi, T. Nakamura, T. Kurabuchi, Y. Kaneko, Y. Kumagai, F. Oba. Theoretical Prediction and Thin-Film Growth of the Defect-Tolerant Nitride Semiconductor YZn3N3, Chemistry of Materials, vol. 33, no. 21, pp. 8205–8211, Oct. 2021.  公式リンク  
  
• T. Gake, Y. Kumagai, A. Takahashi, F. Oba. Point defects in p-type transparent conductive CuMO2 (M = Al, Ga, In) from first principles, Physical Review Materials, vol. 5, pp. 104602, Oct. 2021.  公式リンク  
  
• R. Kikuchi, K. Ueno, T. Nakamura, T. Kurabuchi, Y. Kaneko, Y. Kumagai, F. Oba. SrZn2N2 as a solar absorber: Theoretical defect chemistry and synthesis by metal alloy nitridation, Chemistry of Materials, vol. 33, pp. 2864-2870, Apr. 2021.  公式リンク  
  
• Akira Takahashi, Yu Kumagai, Jun Miyamoto, Yasuhide Mochizuki, Fumiyasu Oba. Machine learning models for predicting the dielectric constants of oxides based on high-throughput first-principles calculations, Physical Review Materials, American Physical Society, Vol. 4, Issue 10, p. 103801, Oct. 2020.  公式リンク  
  
• Yu Ding, Yu Kumagai, Fumiyasu Oba, Lee A. Burton. Data-Mining Element Charges in Inorganic Materials, The Journal of Physical Chemistry Letters, American Chemical Society, vol. 11, no. 19, pp. 8264–8267, Aug. 2020.  公式リンク  
  
• Takayuki Nagai, Akihide Kuwabara, Yu Kumagai, Ichiro Terasaki, Hiroki Taniguchi. Optical enhancement of dielectric permittivity in reduced lanthanum aluminate, Physical Review B, American Physical Society, vol. 101, pp. 184114, May 2020.  公式リンク  
  
• Yasuhide Mochizuki, Ha-Jun Sung, Akira Takahashi, Yu Kumagai, Fumiyasu Oba. Theoretical exploration of mixed-anion antiperovskite semiconductors M3XN (M = Mg, Ca, Sr, Ba; X = P, As, Sb, Bi), Physical Review Materials, Vol. 4, No. 4, pp. 044601, Apr. 2020.
• Christian A. Niedermeier, Yu Kumagai, Keisuke Ide, Takayoshi Katase, Fumiyasu Oba, Hideo Hosono, Toshio Kamiya. Phonon scattering limited mobility in the representative cubic perovskite semiconductors SrGeO3, BaSnO3, and SrTiO3, Phys. Rev. B, 101, 125206-1-10, Mar. 2020.
• T. Gake, Y. Kumagai, C. Freysoldt, F. Oba. Finite-size corrections for defect-involving vertical transitions in supercell calculations, Physical Review B, American Physical Society, vol. 101, pp. 020102(R), Jan. 2020.  公式リンク  
  
• N. Tsunoda, Y. Kumagai, F. Oba. Stabilization of small polarons in BaTiO3 by local distortions, Physical Review Materials, vol. 3, pp. 114602, Nov. 2019.  公式リンク  
  
• R. Liu, D. D. Khalyavin, N. Tsunoda, Y. Kumagai, F. Oba, Y. Katsuya, M. Tanaka, K. Yamaura, A. A. Belik. Spin-glass magnetic properties of A-site columnar-ordered quadruple perovskites Y2MnGa(Mn4–xGax)O12 with 0 ≤ x ≤ 3", Inorganic Chemistry, American Chemical Society, vol. 58, pp. 14830-14841, Oct. 2019.  公式リンク  
  
• Y. Wang, T. Ohsawa, Y. Kumagai, K. Harada, F. Oba, N. Ohashi. Achieving non-degenerate Zn3N2 thin films by near room temperature sputtering deposition, Applied Physics Letters, vol. 115, pp. 092104, Aug. 2019.  公式リンク  
  
• T. Kobayashi, T. Gake, Y. Kumagai, F. Oba, Y. Matsushita. Energetics and electronic structure of native point defects in α-Ga2O3, Applied Physics Express, vol. 12, pp. 091001, Aug. 2019.  公式リンク  
  
• K. Shimokawa, T. Atsumi, M. Harada, R. E. Ward, M. Nakayama, Y. Kumagai, F. Oba, N. L. Okamoto, K. Kanamura, T. Ichitsubo. Zinc-based spinel cathode materials for magnesium rechargeable batteries: Toward the reversible spinel-rocksalt transition, Journal of Materials Chemistry A, vol. 7, pp. 12225-12235, Apr. 2019.  公式リンク  
  
• T. Gake, Y. Kumagai, F. Oba. First-principles study of self-trapped holes and acceptor impurities in Ga2O3 polymorphs, Physical Review Materials, vol. 8, pp. 044603, Apr. 2019.  公式リンク  
  
• T. Kobayashi, K. Harada, Y. Kumagai, F. Oba, Y. Matsushita. Native point defects and carbon clusters in 4H-SiC: A hybrid functional study, Journal of Applied Physics, vol. 125, pp. 125701, Mar. 2019.  公式リンク  
  
• N. Tsunoda, Y. Kumagai, M. Araki, F. Oba. One-dimensionally extended oxygen vacancy states in perovskite oxides, Physical Review B, American Physical Society, vol. 99, pp. 060103, Feb. 2019.  公式リンク  
  
• Yasuhide Mochizuki, Yu Kumagai, Hirofumi Akamatsu, Fumiyasu Oba. Polar metallic behavior of strained antiperovskites ACNi3 (A = Mg, Zn, and Cd) from first principles, Physical Review Materials, American Physical Society, Vol. 2, Issue 12, Dec. 2018.
• Yasuhide Mochizuki, Hirofumi Akamatsu, Yu Kumagai, Fumiyasu Oba. Strain-engineered Peierls instability in layered perovskite La3Ni2O7 from first principles, Physical Review Materials, American Physical Society, Vol. 2, No. 12, pp. 125001, Dec. 2018.
• Y. Hinuma, Y. Kumagai, I. Tanaka, F. Oba. Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study, Physical Review Materials, American Physical Society, Vol. 2, pp. 124603, Dec. 2018.  公式リンク  
  
• Hongyi Li, Norihiko L. Okamoto, Takuya Hatakeyama, Yu Kumagai, Fumiyasu Oba, Tetsu Ichitsubo. Fast Diffusion of Multivalent Ions Facilitated by Concerted Interactions in Dual-Ion Battery Systems, Advanced Energy Materials, Wiley, vol. 8, 27, pp. 1801475-1-8, Aug. 2018.  公式リンク  
  
• Naoki Tsunoda, Yu Kumagai, Akira Takahashi, Fumiyasu Oba. Electrically Benign Defect Behavior in Zinc Tin Nitride Revealed from First Principles, Physical Review Applied, American Physical Society, vol. 10, pp. 011001-1-6, July 2018.  公式リンク  
  
• Keigo Kamata, Kosei Sugahara, Yuuki Kato, Satoshi Muratsugu, Yu Kumagai, Fumiyasu Oba, Michikazu Hara. Heterogeneously Catalyzed Aerobic Oxidation of Sulfides with a BaRuO3 Nanoperovskite, ACS Applied Materials and Interfaces, American Chemical Society, vol. 10, 28, pp. 23792-23801, July 2018.  公式リンク  
  
• Kosuke Matsuzaki, Kou Harada, Yu Kumagai, Shogo Koshiya, Shigenori Ueda, Masato Sasase, Akihiro Maeda, Tomofumi Susaki, Masaaki Kitano, Fumiyasu Oba, Hideo Hosono. High-Mobility p-Type and n-Type Copper Nitride Semiconductors by Direct Nitriding Synthesis and In Silico Doping Design, Adv. Mater., Vol. 30, pp. 1801968, June 2018.
• Fumiyasu Oba, Yu Kumagai. Design and exploration of semiconductors from first principles: A review of recent advances, Applied Physics Express, IOP Publishing, vol. 11, no. 6, pp. 060101-1-30, May 2018.  公式リンク  
  
• Y. Kumagai, N. Tsunoda, F. Oba. Point defects and p-type doping in ScN from first principles, Phys. Rev. Applied, vol. 9, pp. 034019-1-10, Mar. 2018.  公式リンク  
  
• Yoyo Hinuma, Hiroyuki Hayashi, Yu Kumagai, Isao Tanaka, Fumiyasu Oba. Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides, Physical Review B, American Physical Society, vol. 96, pp. 094102-1-24, Sept. 2017.  公式リンク  
  
• A. A. Belik, Y. Matsushita, Y. Kumagai, Y. Katsuya, M. Tanaka, S. Y. Stefanovich, B. I. Lazoryak, F. Oba, K. Yamaura. Complex structural behavior of BiMn7O12 quadruple perovskite, Inorganic Chemistry, vol. 56, pp. 12272-12281, Sept. 2017.  公式リンク  
  
• K. Fujita, T. Kawamoto, I. Yamada, O. Hernandez, H. Akamatsu, Y. Kumagai, F. Oba, P. Manuel, R. Fujikawa, S. Yoshida, M. Fukuda, K. Tanaka. Perovskite-type InCoO3 with low-spin Co3+: Effect of In-O covalency on structural stabilization in comparison with rare-earth series, Inorganic Chemistry, vol. 56, pp. 11113-11122, Sept. 2017.  公式リンク  
  
• Yu Kumagai, Kou Harada, Hirofumi Akamatsu, Kosuke Matsuzaki, Fumiyasu Oba. Carrier-induced band-gap variation and point defects in Zn3N2 from first principles, Physical Review Applied, vol. 8, pp. 014015-1-12, July 2017.  公式リンク  
  
• L. A. Burton, Y. Kumagai, A. Walsh, F. Oba. DFT investigation into the underperformance of sulfide materials in photovoltaic applications, Journal of Materials Chemistry A, vol. 5, pp. 9132-9140, Apr. 2017.  公式リンク  
  
• Yu Kumagai, Keith T. Butler, Aron Walsh, Fumiyasu Oba. Theory of ionization potentials of nonmetallic solids, Physical Review B, American Physical Society, vol. 95, pp. 125309-1-10, Mar. 2017.  公式リンク  
  
• Yoyo Hinuma, Yu Kumagai, Isao Tanaka, Fumiyasu Oba. Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation, Physical Review B, American Physical Society, vol. 95, pp. 075302-1-10, Feb. 2017.  公式リンク  
  
• Yoyo Hinuma, Giovanni Pizzi, Yu Kumagai, Fumiyasu Oba, Isao Tanaka. Band structure diagram paths based on crystallography, Computational Materials Science, vol. 128, pp. 140-184, Feb. 2017.  公式リンク  
  
• Lei Ding, Pascal Manuel, Dmitry D. Khalyavin, Fabio Orlandi, Yu Kumagai, Fumiyasu Oba, Wei Yi, Alexei A. Belik. Unusual magnetic structure of the high-pressure synthesized perovskites ACrO3 (A=Sc, In, Tl), Physical Review B, vol. 95, pp. 054432-1-7, Feb. 2017.  公式リンク  
  
• Satoshi Toyoda, Katsutoshi Fukuda, Koji Horiba, Masaharu Oshima, Kazuhiro Kumagai, Yu Kumagai, Fumiyasu Oba, Yoshiharu Uchimoto, Eiichiro Matsubara. Ligancy-driven controlling of covalency and metallicity in a ruthenium two-dimensional system, Chemistry of Materials, vol. 28, pp. 5784-5790, July 2016.  公式リンク  
  
• Yu Kumagai, Lee A. Burton, Aron Walsh, Fumiyasu Oba. Electronic structure and defect physics of tin sulfides: SnS, Sn2S3, and SnS2, Physical Review Applied, American Physical Society, vol. 6, pp. 014009-1-14, July 2016.  公式リンク  
  
• Yoyo Hinuma, Taisuke Hatakeyama, Yu Kumagai, Lee A. Burton, Hikaru Sato, Yoshinori Muraba, Soshi Iimura, Hidenori Hiramatsu, Isao Tanaka, Hideo Hosono, Fumiyasu Oba. Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis, Nature Communications, vol. 7, 11962, June 2016.  公式リンク  
  
• Shota Katayama, Hiroyuki Hayashi, Yu Kumagai, Fumiyasu Oba, Isao Tanaka. Electronic structure and defect chemistry of Sn(II) complex oxide SnNb2O6, The Journal of Physical Chemistry C, vol. 120, pp. 9604-9611, Apr. 2016.
• Alexei A. Belik, Wei Yi, Yu Kumagai, Yoshio Katsuya, Masahiko Tanaka, Fumiyasu Oba. LiNbO3-type oxide (Tl1–xScx)ScO3: High-pressure synthesis, crystal structure, and electronic properties, Inorganic Chemistry, vol. 55, pp. 1940-1945, Feb. 2016.  公式リンク  
  
• Yoyo Hinuma, Yu Kumagai, Fumiyasu Oba, Isao Tanaka. Categorization of surface polarity from a crystallographic approach, Computational Materials Science, vol. 113, pp. 221-230, Feb. 2016.  公式リンク  
  
• Keith T. Butler, Yu Kumagai, Fumiyasu Oba, Aron Walsh. Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskites, Journal of Materials Chemistry C, vol. 4, pp. 1149-1158, Jan. 2016.  公式リンク  
  
• 熊谷悠. 半導体点欠陥の第一原理計算, まてりあ, 公益社団法人 日本金属学会, Vol. 55, No. 5, pp. 221-224, 2016.
• Shinya Okamoto, Tetsu Ichitsubo, Tomoya Kawaguchi, Yu Kumagai, Fumiyasu Oba, Shunsuke Yagi, Kohei Shimokawa, Natsumi Goto, Takayuki Doi, Eiichiro Matsubara. Intercalation and push-out process with spinel-to-rocksalt transition on mg insertion into spinel oxides in magnesium batteries, Advanced Science, vol. 2, 1500072, June 2015.  公式リンク  
  
• Tetsu Ichitsubo, Shinya Okamoto, Tomoya Kawaguchi, Yu Kumagai, Fumiyasu Oba, Shunsuke Yagi, Natsumi Goto, Takayuki Doi, Eiichiro Matsubara. Toward “rocking-chair type” Mg–Li dual-salt batteries, Journal of Materials Chemistry A, vol. 3, pp. 10188-10194, Apr. 2015.  公式リンク  
  
• Yu Kumagai, Minseok Choi, Yoshitaro Nose, Fumiyasu Oba. First-principles study of point defects in chalcopyrite ZnSnP2, Physical Review B, American Physical Society, vol. 90, 125202, Sept. 2014.  公式リンク  
  
• Yu Kumagai, Fumiyasu Oba. Electrostatics-based finite-size corrections for first-principles point defect calculations, Physical Review B, American Physical Society, vol. 89, 195205, May 2014.  公式リンク  
  
• Yoyo Hinuma, Fumiyasu Oba, Yu Kumagai, Isao Tanaka. Band offsets of CuInSe2/CdS and CuInSe2/ZnS (110) interfaces: A hybrid density functional theory study, Physical Review B, American Physical Society, vol. 88, pp. 035305, July 2013.  公式リンク  
  
• M. Choi, F. Oba, Y. Kumagai, I. Tanaka. Anti-ferrodistortive-like oxygen-octahedron rotation induced by the oxygen vacancy in cubic SrTiO3, Advanced Materials, vol. 25, pp. 86–90, Jan. 2013.  公式リンク  
  
• Y. Hinuma, F. Oba, Y. Kumagai, I. Tanaka. Ionization potentials of (112) and (11-2) facet surfaces of CuInSe2 and CuGaSe2, Physical Review B, vol. 86, pp. 245433, Dec. 2012.  公式リンク  
  
• H. Akamatsu, K. Fujita, H. Hayashi, T. Kawamoto, Y. Kumagai, Y. Zong, K. Iwata, F. Oba, I. Tanaka, K. Tanaka. Crystal and electronic structure and magnetic properties of divalent europium perovskite oxides EuMO3 (M = Ti, Zr, and Hf): Experimental and first-principles approaches, Inorganic Chemistry, vol. 51, pp. 4560-4567, Apr. 2012.  公式リンク  
  
• Y. Kumagai, Y. Soda, F. Oba, A. Seko, I. Tanaka. First-principles calculations of the phase diagrams and band gaps in CuInSe2-CuGaSe2 and CuInSe2-CuAlSe2 pseudobinary systems, Physical Review B, vol. 85, pp. 033203, Jan. 2012.  公式リンク  
  
• Y. Kumagai, A. Seko, F. Oba, I. Tanaka. Ground-state search in multicomponent magnetic systems, Physical Review B, vol. 85, pp. 033203, Jan. 2012.  公式リンク  
  
• H. Akamatsu, Y. Kumagai, F. Oba, K. Fujita, H. Murakami, K. Tanaka, I. Tanaka. Antiferromagnetic superexchange via 3d states of titanium in EuTiO3 as seen from hybrid Hartree-Fock density functional calculations, Physical Review B, vol. 83, pp. 214421-1-6, June 2011.  公式リンク  
  
• Y. Kumagai, F. Oba, I. Yamada, M. Azuma, I. Tanaka. First-principles study of defect-induced potentials in Ca2CuO2Cl2, Physical Review B, vol. 80, pp. 085120, Aug. 2009.  公式リンク  
  
• Y. Kumagai, H. Ikeno, F. Oba, K. Matsunaga, I. Tanaka. Effects of crystal structure on Co-L2,3 x-ray absorption near-edge structure and electron-energy-loss near-edge structure of trivalent cobalt oxides, PHYSICAL REVIEW B, vol. 77, pp. 155124, Apr. 2008.  公式リンク  
  

国際会議発表 (査読有り)

• N. Tsunoda, Y. Kumagai, F. Oba. Prediction of interstitial proton positions in metal oxides, The 12th International Conference on the Science and Technology for Advanced Ceramics (STAC-12), July 2021.
• Yasuhide Mochizuki, Yu Kumagai, Hirofumi Akamatsu, Fumiyasu Oba. Polar-Metal Phases in Strained Antiperovskites: A First-principles Study, The 6th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC-6), June 2019.
• T. Gake, Y. Kumagai, F. Oba. Hole Trapping in Gallium Oxide from First Principles, The 6th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC6), June 2019.
• Yu Kumagai, Lee A. Burton, Aron Walsh, Fumiyasu Oba. Ab initio study of point defects in tin sulfides, The 5th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC5), AMTC Letters, vol. 5, pp. 140-141, May 2016.
• Kou Harada, Yu Kumagai, Kosuke Matsuzaki, Tomofumi Susaki, Fumiyasu Oba. First-principles study of point defects in copper nitride, The 5th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC5), AMTC Letters, vol. 5, pp. 138-139, May 2016.

国内会議発表 (査読有り)

• 松崎功佑, 片瀬貴義, 熊谷悠, 角田直樹, 原田航, 大場史康, 細野秀雄. Pd0価ドーピングによる窒化銅半導体のバンド構造制御と熱電特性, 日本セラミックス協会第36回秋季シンポジウム, Sept. 2023.

国際会議発表 (査読なし・不明)

• N. Tsunoda, Y. Kumagai, F. Oba. High-throughput computational study of hydrogen impurities in oxides, The 5th International Union of Materials Research Societies International Conference of Young Researchers on Advanced Materials (IUMRS-ICYRAM 2022), Aug. 2022.
• T. Gake, Y. Kumagai, A. Takahashi, F. Oba. Point Defects in CuMO2 (M = Al, Ga, In): A First-Principles Study, Materials Research Meeting 2021, Dec. 2021.
• N. Tsunoda, Y. Kumagai, F. Oba. Efficient exploration of proton sites in metal oxides, Materials Research Meeting 2021, Dec. 2021.
• Y. Kumagai, A. Takahashi, F. Oba. Automation of first-principles point defect calculations for non-metallic materials, Materials Research Meeting 2021, Dec. 2021.
• S. Kiyohara, D. M. Fonz, A. Shluger, Y. Kumagai, F. Oba. Analysis of unique atomic and electronic structures of oxygen vacancies in amorphous SnO2 by first-principles calculations and machine learning, Materials Research Meeting 2021, Dec. 2021.
• T. Gake, Y. Kumagai, A. Takahashi, F. Oba. First-principles study of point defects in CuMO2 (M = Al, Ga, In), The 12th International Conference on the Science and Technology for Advanced Ceramics (STAC-12), July 2021.
• Christian A. Niedermeier, Yu Kumagai, Keisuke Ide, Takayoshi Katase, Fumiyasu Oba, Hideo Hosono, Toshio Kamiya. Single crystal growth and intrinsic electron mobility of cubic SrGeO3, Materials Research Meeting 2019, Dec. 2019.
• Yu Kumagai, Akira Takahashi, Fumiyasu Oba. High-Throughput Calculations and Machine-Learning Prediction of Oxygen Vacancy Formation Energies, Materials Research Meeting 2019, Dec. 2019.
• T. Gake, Y. Kumagai, F. Oba. Stability of Self-Trapped Holes in Ga2O3 polymorphs, Materials Research Meeting 2019, Dec. 2019.
• Naoki Tsunoda, Yu Kumagai, Fumiyasu Oba. Small Polarons in BaTiO3: A First-Principles Study, Materials Research Meeting 2019, Dec. 2019.
• Akira Takahashi, Yu Kumagai, Jun Miyamoto, Fumiyasu Oba. Prediction of Material Properties from First Principles and Machine Learning, ICMASS2019 (iLIM-s session), Nov. 2019.
• Yasuhide Mochizuki, Ha-Jun Sung, Akira Takahashi, Yu Kumagai, Fumiyasu Oba. Ground-State Structure Search for Pnictide Antiperovskites, The 22nd Asian Workshop on First-Principles Electronic Structure Calculations, Oct. 2019.
• Akira Takahashi, Yu Kumagai, Jun Miyamoto, Yasuhide Mochizuki, Fumiyasu Oba. Machine Learning Model for Predicting Dielectric Constants of Oxides, The 4th International Symposium on Creation of Life Innovation Materials for Interdisciplinary and International Researcher Development (iLIM-4), Oct. 2019.
• Christian A. Niedermeier, Yu Kumagai, Keisuke Ide, Takayoshi Katase, Fumiyasu Oba, Hideo Hosono, Toshio Kamiya. Single crystal growth of cubic SrGeO3 and estimation of intrinsic electron mobility, 11th International Symposium on Transparent Oxide Thin Films for Electronics and Optics (TOEO-11), Oct. 2019.
• T. Gake, Y. Kumagai, F. Oba. Small hole polarons in Ga2O3 polymorphs: a first-principles study, The 11th International Conference on the Science and Technology for Advanced Ceramics (STAC-11), July 2019.
• Christian A. Niedermeier, Yu Kumagai, Keisuke Ide, Takayoshi Katase, Fumiyasu Oba, Hideo Hosono, Toshio Kamiya. SrGeO3 single crystal growth and optical phonon spectrum analysis, The 11th International Conference on the Science and Technology for Advanced Ceramics (STAC-11), July 2019.
• Yasuhide Mochizuki, Yu Kumagai, Hirofumi Akamatsu, Fumiyasu Oba. Polar metallic behavior in strained antiperovskites: A first-principles study, First Annual Symposium of the Tokyo Tech - UCL - McGill core-to-core collaboration Defect Functionalized Sustainable Energy Materials: From Design to Devices Application, Feb. 2019.
• T. Gake, Y. Kumagai, F. Oba. Theoretical study of self-trapped holes in gallium oxide, The 3rd International Symposium on Creation of Life Innovation Materials for Interdisciplinary and International Researcher Development (iLIM-3), Sept. 2018.
• Yasuhide Mochizuki, Hirofumi Akamatsu, Yu Kumagai, Fumiyasu Oba. First-Principles Study of Compressive Strain-Induced Metal-Insulator Transition in La3Ni2O7, The 6th International Education Forum on Environment and Energy Science, Dec. 2017.
• Y. Mochizuki, H. Akamatsu, Y. Kumagai, F. Oba. Peierls instability of a layered perovskite La3Ni2O7 under biaxial compressive strain via first-principles calculations, Car-Parrinello Molecular Dynamics (CPMD) 2017, Oct. 2017.
• N. Tsunoda, Y. Kumagai, F. Oba. Ab initio study of point defects and p-type doping in ScN, Car-Parrinello Molecular Dynamics (CPMD) 2017, Oct. 2017.
• Y. Mochizuki, H. Akamatsu, Y. Kumagai, F. Oba. First-principles study of strain-induced metal-insulator transition in a lanthanum nickelate layered perovskite, International Conference on Materials and Systems for Sustainability (ICMaSS) 2017, Sept. 2017.
• Y. Mochizuki, H. Akamatsu, Y. Kumagai, F. Oba. Metal-insulator transition with structural distortion in a layered perovskite La3Ni2O7: A first-principles study, Frontiers in Materials Science 2017, Sept. 2017.
• N. Tsunoda, Y. Kumagai, F. Oba. Point defects in scandium nitride: A first-principles study, The Tenth International Conference on the Science and Technology for Advanced Ceramics (STAC-10), Aug. 2017.
• N. Nishiya, K. Harada, Y. Kumagai, H. Akamatsu, F. Oba. Theoretical study of doping limits in semiconductors, The Tenth International Conference on the Science and Technology for Advanced Ceramics (STAC-10), Aug. 2017.
• Y. Mochizuki, H. Akamatsu, Y. Kumagai, F. Oba. Metal-insulator phase transition induced by biaxial compressive strain in La3Ni2O7: A first-principles study, The Tenth International Conference on the Science and Technology for Advanced Ceramics (STAC-10), Aug. 2017.
• Y. Mochizuki, H. Akamatsu, Y. Kumagai, F. Oba. First-principles study of structural distortion in a layered perovskite La3Ni2O7, The International Symposium on Visualization in Joining & Welding Science through Advanced Measurements and Simulation, Oct. 2016.

国内会議発表 (査読なし・不明)

• 高橋亮, 紅野圭汰, 熊谷悠, 大場史康. 転移学習を用いた自律的計算材料スクリーニング手法の開発, 日本金属学会2024年春期(第174回)講演大会, Mar. 2024.
• 紅野圭汰, 高橋亮, 熊谷悠, 大場史康. 転移学習とベイズ最適化を用いた材料探索手法の開発, 第３３回日本MRS年次大会, Nov. 2023.
• 高橋亮, 熊谷悠, 大場史康. 機械学習を用いた自律的計算材料スクリーニングシステムの開発, 金属学会2023年春季大会, 2023.
• 今井佑汰, 角田直樹, 大場史康, 熊谷悠. 酸化物の表面近傍における酸素空孔に関する第一原理計算, 日本セラミックス協会第42回電子材料研究討論会, Nov. 2022.
• 我毛 智哉, 熊谷 悠, 高橋 亮, 大場 史康. La2CdO2Se2中の固有点欠陥に関する理論的検討, 日本セラミックス協会第35回秋季シンポジウム, Sept. 2022.
• 我毛 智哉, 熊谷 悠, 大場 史康. 層状オキシカルコゲナイドLa2CdO2Se2中の点欠陥の第一原理計算, 日本金属学会2022年春期講演大会, Mar. 2022.
• 角田直樹, 熊谷悠, 大場史康. 金属酸化物中の格子間水素不純物の局所構造及び電荷遷移準位に関する第一原理計算, 日本金属学会2022年春期講演大会, Mar. 2022.
• 高橋亮, 熊谷悠, 青木宏賢, 大場史康. ハイスループットスクリーニングのためのadaptive sampling手法の開発, 第31回日本MRS年次大会, Dec. 2021.
• 高橋亮, 青木宏賢, 熊谷悠, 大場史康. 計算材料データベースと機械学習を用いた緑色発光半導体の効率的探索手法の開発, 日本金属学会2021年春期(第168回)講演大会, Mar. 2021.
• 菊地諒介, 中村透, 藏渕孝浩, 金子泰, 熊谷悠, 大場史康. 3元系亜鉛窒化物半導体YZn3N3の第一原理計算による物性予測とスパッタリング薄膜の作製, 2021年第68回応用物理学会春季学術講演会, Mar. 2021.
• 青木宏賢, 高橋亮, 熊谷悠, 大場史康. 計算材料データベースと機械学習を用いた緑色発光半導体の探索, 第30回日本MRS年次大会, Dec. 2020.
• 菊地諒介, 上野航輝, 中村透, 藏渕孝浩, 金子泰, 熊谷悠, 大場 史康. 光電変換材料への応用を目的としたSrZn2N2の第一原理計算による物性予測と合成, 第30回日本MRS年次大会, Dec. 2020.
• 望月 泰英, 赤松 寛文, 熊谷 悠, Ha-Jun Sung, 高橋 亮, 永井 隆之, 谷口 博基, 大場 史康. 第一原理格子動力学計算を用いたペロブスカイト物質の構造探索, 第40回電子材料研究討論会, Nov. 2020.
• 菊地諒介, 上野航輝, 中村透, 藏渕孝浩, 金子泰, 熊谷悠, 大場史康. 光エネルギー変換応用を目的とした3元系亜鉛窒化物の第一原理計算による物性予測と合成, 第40回電子材料研究討論会, Nov. 2020.
• 我毛 智哉, 熊谷 悠, 大場 史康. 酸化ガリウム多形における自己束縛正孔の第一原理計算による検討, 第67回応用物理学会春季学術講演会, Mar. 2020.
• 早川 周作, 原田 航, 望月 泰英, 高橋 亮, 熊谷 悠, 大場 史康. 窒化イットリウムの点欠陥に関する第一原理計算, 日本金属学会2020年春期講演大会, Mar. 2020.
• 望月 泰英, 熊谷 悠, 赤松 寛文, 大場 史康. 第一原理計算によるアンチペロブスカイトの歪誘起ポーラーメタル相の理論予測, 日本金属学会2020年春期講演大会, Mar. 2020.
• 青木宏賢, 宮本惇, 高橋亮, 熊谷悠, 大場史康. 計算材料データベースと機械学習を用いた緑色発光半導体の探索, 日本金属学会2020年春期講演大会, Mar. 2020.
• Yasuhide Mochizuki, Yu Kumagai, Hirofumi Akamatsu, Fumiyasu Oba. Strain-induced Peierls transition and polar-metal phases in Ni-based perovskites, 第3回動的平均場近似計算に関する情報交流会, Dec. 2019.
• Tomoya Gake, Yu Kumagai, Fumiyasu Oba. Finite-Size Corrections for First-Principles Calculations of Defect-Involving Vertical Transitions, 第29回日本MRS年次大会, Nov. 2019.
• 望月 泰英, ソン ハジュン, 高橋 亮, 熊谷 悠, 大場 史康. ニクタイドアンチペロブスカイトにおける安定構造探索, 第29回日本MRS年次大会, Nov. 2019.
• 我毛 智哉, 熊谷 悠, 大場 史康. 欠陥を介した光学遷移エネルギーの高精度計算手法の開発, 日本金属学会2019年秋期講演大会, Sept. 2019.
• 高橋亮, 熊谷悠, 宮本惇, 望月泰英, 大場史康. 酸化物誘電率計算データベースと機械学習による誘電率予測モデルの構築, 日本金属学会2019年秋期講演大会, Sept. 2019.
• 角田 直樹, 熊谷 悠, 大場史康, . BaTiO3 中の電子ポーラロンに関する理論的検討, 日本金属学会2019年秋期講演大会, Sept. 2019.
• 我毛 智哉, 熊谷 悠, 大場 史康. Ga2O3中の自己束縛正孔の第一原理計算, 日本金属学会2019年春期講演大会, Mar. 2019.
• 我毛 智哉, 熊谷 悠, 大場 史康. 酸化ガリウム多形におけるホールポーラロンの第一原理計算, 第57回セラミックス基礎科学討論会, Jan. 2019.
• 望月 泰英, 熊谷 悠, 赤松 寛文, 大場 史康. 第一原理計算によるアンチペロブスカイトのポーラーメタル相の予測, 第28回日本MRS年次大会, Dec. 2018.
• J. Miyamoto, A. Takahashi, Y. Kumagai, F. Oba. Machine Learning Model for Predicting Dielectric Constants of Oxides, 第28回日本MRS年次大会, Dec. 2018.
• Tomoya Gake, Yu Kumagai, Fumiyasu Oba. First-Principles Study of Hole Polarons in Ga2O3 Polymorphs, 第28回日本MRS年次大会, Dec. 2018.
• 角田 直樹, 熊谷 悠, 大場 史康. ペロブスカイト類縁酸化物中の酸素空孔に関する第一原理計算, 日本金属学会2018年秋期講演大会, Sept. 2018.
• 角田 直樹, 熊谷 悠, 大場 史康. ZnSnN2中の点欠陥の第一原理計算, 日本金属学会2018年春期講演大会, Mar. 2018.
• Yasuhide Mochizuki, Hirofumi Akamatsu, Yu Kumagai, Fumiyasu Oba. Peierls Instability of Layered Perovskite La3Ni2O7 under Epitaxial Strain from First Principles, 第56回セラミックス基礎科学討論会, Jan. 2018.
• Naoki Tsunoda, Yu Kumagai, Fumiyasu Oba. Defect Energetics in Scandium Nitride: A First-Principles Study, 第27回日本MRS年次大会, Dec. 2017.
• 望月 泰英, 赤松 寛文, 熊谷 悠, 大場 史康. 第一原理計算によるLa3Ni2O7の圧縮面内歪誘起金属絶縁体転移, 第27回日本MRS年次大会, Dec. 2017.
• 西谷宣彦, 原田航, 熊谷悠, 赤松寛文, 大場史康. 化合物半導体における点欠陥形成とドーピング限界の理論的検討, 日本金属学会2017年春期講演大会, Mar. 2017.
• 望月泰英, 赤松寛文, 熊谷悠, 大場史康. 第一原理計算による層状ペロブスカイトLa3Ni2O7の面内歪下における安定結晶構造探, 日本金属学会2017年春期講演大会, Mar. 2017.
• 西谷 宣彦, 原田 航, 熊谷 悠, 赤松寛文, 大場 史康. 半導体におけるドーピング限界の理論的研究, 第26回日本MRS年次大会, Dec. 2016.
• 赤松 寛文, B. K. VanLeewen, I. Dabo, 熊谷 悠, 大場 史康, L.-Q. Chen, V. Gopalan. 表現理論と第一原理計算に基づいたPbTiO3における180°強誘電ドメイン壁移動パスの探索, 第26回日本MRS年次大会, Dec. 2016.
• 原田 航, 熊谷 悠, 松崎 功佑, 須崎（須﨑） 友文, 大場 史康. 第一原理計算による窒化銅中の固有点欠陥及び不純物点欠陥の解析, 第26回日本MRS年次大会, Dec. 2016.
• 望月 泰英, 赤松 寛文, 熊谷 悠, 大場 史康. 第一原理計算による層状ペロブスカイトLa3Ni2O7の構造不安定性, 第26回日本MRS年次大会, Dec. 2016.
• 熊谷悠, Lee A. Burton, Aron Walsh, 大場史康. 硫化スズ中の点欠陥に関する第一原理計算, 日本金属学会2016年（第159回）秋期講演大会, Sept. 2016.
• 西谷宣彦, 原田航, 熊谷悠, 赤松寛文, 大場史康. 第一原理計算による化合物半導体のドーピング限界の検討, 日本金属学会2016年（第159回）秋期講演大会, Sept. 2016.
• 原田航, 熊谷悠, 西谷宣彦, 松崎功佑, 須崎友文, 大場史康. 窒化銅中の点欠陥の第一原理計算, 日本金属学会2016年（第159回）秋期講演大会, Sept. 2016.
• 望月泰英, 赤松寛文, 熊谷悠, 大場史康. 第一原理計算による層状ペロブスカイト酸化物の基底状態構造探索, 日本金属学会2016年（第159回）秋期講演大会, Sept. 2016.
• 日沼洋陽, 畠山泰典, 熊谷悠, バートン・リー, 佐藤光, 村場善行, 飯村壮史, 平松秀典, 田中功, 細野秀雄, 大場史康. 第一原理計算と高圧合成による新規窒化物半導体の探索, 日本金属学会2016年（第159回）秋期講演大会, Sept. 2016.

その他の論文・著書など

• 熊谷悠, 大場史康. 半導体材料探索に向けた計算材料データベースの開発, 化学工業, 化学工業社, vol. 69, pp. 18-26, Jan. 2018.
• 熊谷悠, 大場史康. 半導体材料探索に向けた計算データベースの開発, 固体物理, アグネ技術センター, vol. 52, pp. 725-732, Nov. 2017.
• 大場史康, 日沼洋陽, 熊谷悠. 第一原理計算による半導体の物性予測と物質探索, まてりあ, vol. 56, pp. 554-559, Sept. 2017.  公式リンク  
  
• 大場 史康, 熊谷 悠, 日沼 洋陽. 先進計算科学による半導体物性の高精度予測と新物質探索, 工業材料, 日刊工業新聞社, vol. 64, no. 7, pp. 30-34, June 2016.
• 大場 史康, 日沼 洋陽, 熊谷 悠. 半導体の基礎物性・格子欠陥特性の高精度理論予測と物質・材料探索への展開, セラミックス, vol. 50, pp. 542-545, July 2015.  公式リンク  
  

特許など

• 松崎功佑, 細野秀雄, 大場史康, 熊谷悠, 原田航, 雲見日出也. 窒化銅半導体およびその製造方法. 特許. 登録. 国立大学法人東京工業大学. 2017/03/06. 特願2017-041774. 2018/09/20. 特開2018-148031. 特許第6951734号. 2021/09/29 2021.

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