@article{CTT100927147,
  author = {Aoi Matsuda and Takeshi Aihara and Shin Kiyohara and Yu Kumagai and Michikazu Hara and Keigo Kamata},
  title = {Copper Phosphate Nanostructures as Catalysts for the Direct Methane Oxidation},
  journal = {ACS Applied Nano Materials},
  year = 2024,
}

@article{CTT100927148,
  author = {Aoi Matsuda and Takeshi Aihara and Shin Kiyohara and Yu Kumagai and Michikazu Hara and Keigo Kamata},
  title = {Copper Phosphate Nanostructures as Catalysts for the Direct Methane Oxidation},
  journal = {ACS Applied Nano Materials},
  year = 2024,
}

@article{CTT100907339,
  author = {Akira Takahashi and Kei Terayama and Yu Kumagai and Ryo Tamura and Fumiyasu Oba},
  title = {Fully autonomous materials screening methodology combining first-principles calculations, machine learning and high-performance computing system},
  journal = {Science and Technology of Advanced Materials: Methods},
  year = 2023,
}

@article{CTT100895953,
  author = {Takafumi Yamamoto and Shogo Kawaguchi and Taiki Kosuge and Akira Sugai and Naoki Tsunoda and Yu Kumagai and Kosuke Beppu and Takuya Ohmi and Teppei Nagase and Kotaro Higashi and Kazuo Kato and Kiyofumi Nitta and Tomoya Uruga and Seiji Yamazoe and Fumiyasu Oba and Tsunehiro Tanaka and Masaki Azuma and Saburo Hosokawa},
  title = {Emergence of Dynamically‐Disordered Phases During Fast Oxygen Deintercalation Reaction of Layered Perovskite},
  journal = {Advanced Science},
  year = 2023,
}

@article{CTT100886706,
  author = {S. Kiyohara and D. Mora-Fonz and A. Shluger and Y. Kumagai and F. Oba},
  title = {Unique atomic and electronic structures of oxygen vacancies in amorphous SnO2 from first principles and informatics},
  journal = {Journal of Physical Chemistry C},
  year = 2022,
}

@article{CTT100883787,
  author = {T. Gake and Y. Kumagai and A. Takahashi and H. Hiramatsu and F. Oba},
  title = {Defect formation and carrier compensation in layered oxychalcogenide La2CdO2Se2: an insight from first principles},
  journal = {Journal of Materials Chemistry C},
  year = 2022,
}

@article{CTT100886699,
  author = {K. Matsuzaki and N. Tsunoda and Y. Kumagai and Y. Tang and K. Nomura and F. Oba and HIDEO HOSONO},
  title = {Hole-doping to a Cu(I)-based semiconductor with an isovalent cation: Utilizing a complex defect as a shallow acceptor},
  journal = {Journal of the American Chemical Society},
  year = 2022,
}

@article{CTT100886697,
  author = {Y. Wang and S. Bruyère and Y. Kumagai and N. Tsunoda and F. Oba and J. Ghanbaja and H. Sun and B. Daib and J. F. Pierson},
  title = {Tuning the optical band gap and electrical properties of NiO thin films by nitrogen doping: a joint experimental and theoretical study},
  journal = {RSC Advances},
  year = 2022,
}

@article{CTT100886701,
  author = {K. Morita and Y. Kumagai and F. Oba and A. Walsh},
  title = {Switchable electric dipole from polaron localization in dielectric crystals},
  journal = {Physical Review Letters},
  year = 2022,
}

@article{CTT100869116,
  author = {Akira Takahashi and Yu Kumagai and Hirotaka Aoki and Ryo Tamura and Fumiyasu Oba},
  title = {Adaptive sampling methods via machine learning for materials screening},
  journal = {Science and Technology of Advanced Materials: Methods},
  year = 2022,
}

@article{CTT100865899,
  author = {N. Tsunoda and Y. Kumagai and F. Oba},
  title = {Recommendation of interstitial hydrogen positions in metal oxides},
  journal = {Computational Materials Science},
  year = 2022,
}

@article{CTT100865898,
  author = {Y. Kumagai and N. Tsunoda and A. Takahashi and F. Oba},
  title = {Insights into oxygen vacancies from high-throughput first-principles calculations},
  journal = {Physical Review Materials},
  year = 2021,
}

@article{CTT100863415,
  author = {R. Kikuchi and T. Nakamura and T. Kurabuchi and Y. Kaneko and Y. Kumagai and F. Oba},
  title = {Theoretical Prediction and Thin-Film Growth of the Defect-Tolerant Nitride Semiconductor YZn3N3},
  journal = {Chemistry of Materials},
  year = 2021,
}

@article{CTT100863407,
  author = {T. Gake and Y. Kumagai and A. Takahashi and F. Oba},
  title = {Point defects in p-type transparent conductive CuMO2 (M = Al, Ga, In) from first principles},
  journal = {Physical Review Materials},
  year = 2021,
}

@article{CTT100848148,
  author = {R. Kikuchi and K. Ueno and T. Nakamura and T. Kurabuchi and Y. Kaneko and Y. Kumagai and F. Oba},
  title = {SrZn2N2 as a solar absorber: Theoretical defect chemistry and synthesis by metal alloy nitridation},
  journal = {Chemistry of Materials},
  year = 2021,
}

@article{CTT100835397,
  author = {Akira Takahashi and Yu Kumagai and Jun Miyamoto and Yasuhide Mochizuki and Fumiyasu Oba},
  title = {Machine learning models for predicting the dielectric constants of oxides based on high-throughput first-principles calculations},
  journal = {Physical Review Materials},
  year = 2020,
}

@article{CTT100841647,
  author = {Yu Ding and Yu Kumagai and Fumiyasu Oba and Lee A. Burton},
  title = {Data-Mining Element Charges in Inorganic Materials},
  journal = {The Journal of Physical Chemistry Letters},
  year = 2020,
}

@article{CTT100842283,
  author = {Takayuki Nagai and Akihide Kuwabara and Yu Kumagai and Ichiro Terasaki and Hiroki Taniguchi},
  title = {Optical enhancement of dielectric permittivity in reduced lanthanum aluminate},
  journal = {Physical Review B},
  year = 2020,
}

@article{CTT100821411,
  author = {Yasuhide Mochizuki and Ha-Jun Sung and Akira Takahashi and Yu Kumagai and Fumiyasu Oba},
  title = {Theoretical exploration of mixed-anion antiperovskite semiconductors M3XN (M = Mg, Ca, Sr, Ba; X = P, As, Sb, Bi)},
  journal = {Physical Review Materials},
  year = 2020,
}

@article{CTT100822249,
  author = {Christian A.  Niedermeier and Yu Kumagai and Keisuke Ide and Takayoshi Katase and Fumiyasu Oba and Hideo Hosono and Toshio Kamiya},
  title = {Phonon scattering limited mobility in the representative cubic perovskite semiconductors SrGeO3, BaSnO3, and SrTiO3},
  journal = {Phys. Rev. B},
  year = 2020,
}

@article{CTT100819945,
  author = {T. Gake and Y. Kumagai and C. Freysoldt and F. Oba},
  title = {Finite-size corrections for defect-involving vertical transitions in supercell calculations},
  journal = {Physical Review B},
  year = 2020,
}

@article{CTT100809989,
  author = {N. Tsunoda and Y. Kumagai and F. Oba},
  title = {Stabilization of small polarons in BaTiO3 by local distortions},
  journal = {Physical Review Materials},
  year = 2019,
}

@article{CTT100819946,
  author = {R. Liu and D. D. Khalyavin and N. Tsunoda and Y. Kumagai and F. Oba and Y. Katsuya and M. Tanaka and K. Yamaura and A. A. Belik},
  title = {Spin-glass magnetic properties of A-site columnar-ordered quadruple perovskites Y2MnGa(Mn4–xGax)O12 with 0 ≤ x ≤ 3"},
  journal = {Inorganic Chemistry},
  year = 2019,
}

@article{CTT100808943,
  author = {Y. Wang and T. Ohsawa and Y. Kumagai and K. Harada and F. Oba and N. Ohashi},
  title = {Achieving non-degenerate Zn3N2 thin films by near room temperature sputtering deposition},
  journal = {Applied Physics Letters},
  year = 2019,
}

@article{CTT100808941,
  author = {T. Kobayashi and T. Gake and Y. Kumagai and F. Oba and Y. Matsushita},
  title = {Energetics and electronic structure of native point defects in α-Ga2O3},
  journal = {Applied Physics Express},
  year = 2019,
}

@article{CTT100808944,
  author = {K. Shimokawa and T. Atsumi and M. Harada and R. E. Ward and M. Nakayama and Y. Kumagai and F. Oba and N. L. Okamoto and K. Kanamura and T. Ichitsubo},
  title = {Zinc-based spinel cathode materials for magnesium rechargeable batteries: Toward the reversible spinel-rocksalt transition},
  journal = {Journal of Materials Chemistry A},
  year = 2019,
}

@article{CTT100808934,
  author = {T. Gake and Y. Kumagai and F. Oba},
  title = {First-principles study of self-trapped holes and acceptor impurities in Ga2O3 polymorphs},
  journal = {Physical Review Materials},
  year = 2019,
}

@article{CTT100808936,
  author = {T. Kobayashi and K. Harada and Y. Kumagai and F. Oba and Y. Matsushita},
  title = {Native point defects and carbon clusters in 4H-SiC: A hybrid functional study},
  journal = {Journal of Applied Physics},
  year = 2019,
}

@article{CTT100792589,
  author = {N. Tsunoda and Y. Kumagai and M. Araki and F. Oba},
  title = {One-dimensionally extended oxygen vacancy states in perovskite oxides},
  journal = {Physical Review B},
  year = 2019,
}

@article{CTT100786074,
  author = {Yasuhide Mochizuki and Yu Kumagai and Hirofumi Akamatsu and Fumiyasu Oba},
  title = {Polar metallic behavior of strained antiperovskites ACNi3 (A = Mg, Zn, and Cd) from first principles},
  journal = {Physical Review Materials},
  year = 2018,
}

@article{CTT100786073,
  author = {Yasuhide Mochizuki and Hirofumi Akamatsu and Yu Kumagai and Fumiyasu Oba},
  title = {Strain-engineered Peierls instability in layered perovskite La3Ni2O7 from first principles},
  journal = {Physical Review Materials},
  year = 2018,
}

@article{CTT100792591,
  author = {Y. Hinuma and Y. Kumagai and I. Tanaka and F. Oba},
  title = {Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study},
  journal = {Physical Review Materials},
  year = 2018,
}

@article{CTT100775523,
  author = {Hongyi Li and Norihiko L. Okamoto and Takuya Hatakeyama and Yu Kumagai and Fumiyasu Oba and Tetsu Ichitsubo},
  title = {Fast Diffusion of Multivalent Ions Facilitated by Concerted Interactions in Dual-Ion Battery Systems},
  journal = {Advanced Energy Materials},
  year = 2018,
}

@article{CTT100775518,
  author = {Naoki Tsunoda and Yu Kumagai and Akira Takahashi and Fumiyasu Oba},
  title = {Electrically Benign Defect Behavior in Zinc Tin Nitride Revealed from First Principles},
  journal = {Physical Review Applied},
  year = 2018,
}

@article{CTT100775522,
  author = {Keigo Kamata and Kosei Sugahara and Yuuki Kato and Satoshi Muratsugu and Yu Kumagai and Fumiyasu Oba and Michikazu Hara},
  title = {Heterogeneously Catalyzed Aerobic Oxidation of Sulfides with a BaRuO3 Nanoperovskite},
  journal = {ACS Applied Materials and Interfaces},
  year = 2018,
}

@article{CTT100771318,
  author = {Kosuke Matsuzaki and Kou Harada and Yu Kumagai and Shogo Koshiya and Shigenori Ueda and Masato Sasase and Akihiro Maeda and Tomofumi Susaki and Masaaki Kitano and Fumiyasu Oba and Hideo Hosono},
  title = {High-Mobility p-Type and n-Type Copper Nitride Semiconductors by Direct Nitriding Synthesis and In Silico Doping Design},
  journal = {Adv. Mater.},
  year = 2018,
}

@article{CTT100775519,
  author = {Fumiyasu Oba and Yu Kumagai},
  title = {Design and exploration of semiconductors from first principles: A review of recent advances},
  journal = {Applied Physics Express},
  year = 2018,
}

@article{CTT100760876,
  author = {Y. Kumagai and N. Tsunoda and F. Oba},
  title = {Point defects and p-type doping in ScN from first principles},
  journal = {Phys. Rev. Applied},
  year = 2018,
}

@article{CTT100751915,
  author = {Yoyo Hinuma and Hiroyuki Hayashi and Yu Kumagai and Isao Tanaka and Fumiyasu Oba},
  title = {Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides},
  journal = {Physical Review B},
  year = 2017,
}

@article{CTT100760282,
  author = {A. A. Belik and Y. Matsushita and Y. Kumagai and Y. Katsuya and M. Tanaka and S. Y. Stefanovich and B. I. Lazoryak and F. Oba and K. Yamaura},
  title = {Complex structural behavior of BiMn7O12 quadruple perovskite},
  journal = {Inorganic Chemistry},
  year = 2017,
}

@article{CTT100760280,
  author = {K. Fujita and T. Kawamoto and I. Yamada and O. Hernandez and H. Akamatsu and Y. Kumagai and F. Oba and P. Manuel and R. Fujikawa and S. Yoshida and M. Fukuda and K. Tanaka},
  title = {Perovskite-type InCoO3 with low-spin Co3+: Effect of In-O covalency on structural stabilization in comparison with rare-earth series},
  journal = {Inorganic Chemistry},
  year = 2017,
}

@article{CTT100751916,
  author = {Yu Kumagai and Kou Harada and Hirofumi Akamatsu and Kosuke Matsuzaki and Fumiyasu Oba},
  title = {Carrier-induced band-gap variation and point defects in Zn3N2 from first principles},
  journal = {Physical Review Applied},
  year = 2017,
}

@article{CTT100742497,
  author = {L. A. Burton and Y. Kumagai and A. Walsh and F. Oba},
  title = {DFT investigation into the underperformance of sulfide materials in photovoltaic applications},
  journal = {Journal of Materials Chemistry A},
  year = 2017,
}

@article{CTT100737106,
  author = {Yu Kumagai and Keith T. Butler and Aron Walsh and Fumiyasu Oba},
  title = {Theory of ionization potentials of nonmetallic solids},
  journal = {Physical Review B},
  year = 2017,
}

@article{CTT100737105,
  author = {Yoyo Hinuma and Yu Kumagai and Isao Tanaka and Fumiyasu Oba},
  title = {Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation},
  journal = {Physical Review B},
  year = 2017,
}

@article{CTT100737103,
  author = {Yoyo Hinuma and Giovanni Pizzi and Yu Kumagai and Fumiyasu Oba and Isao Tanaka},
  title = {Band structure diagram paths based on crystallography},
  journal = {Computational Materials Science},
  year = 2017,
}

@article{CTT100737104,
  author = {Lei Ding and Pascal Manuel and Dmitry D. Khalyavin and Fabio Orlandi and Yu Kumagai and Fumiyasu Oba and Wei Yi and Alexei A. Belik},
  title = {Unusual magnetic structure of the high-pressure synthesized perovskites ACrO3 (A=Sc, In, Tl)},
  journal = {Physical Review B},
  year = 2017,
}

@article{CTT100712598,
  author = {Satoshi Toyoda and Katsutoshi Fukuda and Koji Horiba and Masaharu Oshima and Kazuhiro Kumagai and Yu Kumagai and Fumiyasu Oba and Yoshiharu Uchimoto and Eiichiro Matsubara},
  title = {Ligancy-driven controlling of covalency and metallicity in a ruthenium two-dimensional system},
  journal = {Chemistry of Materials},
  year = 2016,
}

@article{CTT100712599,
  author = {Yu Kumagai and Lee A. Burton and Aron Walsh and Fumiyasu Oba},
  title = {Electronic structure and defect physics of tin sulfides: SnS, Sn2S3, and SnS2},
  journal = {Physical Review Applied},
  year = 2016,
}

@article{CTT100716001,
  author = {Yoyo Hinuma and Taisuke Hatakeyama and Yu Kumagai and Lee A. Burton and Hikaru Sato and Yoshinori Muraba and Soshi Iimura and Hidenori Hiramatsu and Isao Tanaka and Hideo Hosono and Fumiyasu Oba},
  title = {Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis},
  journal = {Nature Communications},
  year = 2016,
}

@article{CTT100705408,
  author = {Shota Katayama and Hiroyuki Hayashi and Yu Kumagai and Fumiyasu Oba and Isao Tanaka},
  title = {Electronic structure and defect chemistry of Sn(II) complex oxide SnNb2O6},
  journal = {The Journal of Physical Chemistry C},
  year = 2016,
}

@article{CTT100702333,
  author = {Alexei A. Belik and Wei Yi and Yu Kumagai and Yoshio Katsuya and Masahiko Tanaka and Fumiyasu Oba},
  title = {LiNbO3-type oxide (Tl1–xScx)ScO3: High-pressure synthesis, crystal structure, and electronic properties},
  journal = {Inorganic Chemistry},
  year = 2016,
}

@article{CTT100702332,
  author = {Yoyo Hinuma and Yu Kumagai and Fumiyasu Oba and Isao Tanaka},
  title = {Categorization of surface polarity from a crystallographic approach},
  journal = {Computational Materials Science},
  year = 2016,
}

@article{CTT100702331,
  author = {Keith T. Butler and Yu Kumagai and Fumiyasu Oba and Aron Walsh},
  title = {Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskites},
  journal = {Journal of Materials Chemistry C},
  year = 2016,
}

@article{CTT100821582,
  author = {熊谷悠},
  title = {半導体点欠陥の第一原理計算},
  journal = {まてりあ},
  year = 2016,
}

@article{CTT100702341,
  author = {Shinya Okamoto and Tetsu Ichitsubo and Tomoya Kawaguchi and Yu Kumagai and Fumiyasu Oba and Shunsuke Yagi and Kohei Shimokawa and Natsumi Goto and Takayuki Doi and Eiichiro Matsubara},
  title = {Intercalation and push-out process with spinel-to-rocksalt transition on mg insertion into spinel oxides in magnesium batteries},
  journal = {Advanced Science},
  year = 2015,
}

@article{CTT100702336,
  author = {Tetsu Ichitsubo and Shinya Okamoto and Tomoya Kawaguchi and Yu Kumagai and Fumiyasu Oba and Shunsuke Yagi and Natsumi Goto and Takayuki Doi and Eiichiro Matsubara},
  title = {Toward “rocking-chair type” Mg–Li dual-salt batteries},
  journal = {Journal of Materials Chemistry A},
  year = 2015,
}

@article{CTT100741495,
  author = {Yu Kumagai and Minseok Choi and Yoshitaro Nose and Fumiyasu Oba},
  title = {First-principles study of point defects in chalcopyrite ZnSnP2},
  journal = {Physical Review B},
  year = 2014,
}

@article{CTT100741494,
  author = {Yu Kumagai and Fumiyasu Oba},
  title = {Electrostatics-based finite-size corrections for first-principles point defect calculations},
  journal = {Physical Review B},
  year = 2014,
}

@article{CTT100741979,
  author = {Yoyo Hinuma and Fumiyasu Oba and Yu Kumagai and Isao Tanaka},
  title = {Band offsets of CuInSe2/CdS and CuInSe2/ZnS (110) interfaces: A hybrid density functional theory study},
  journal = {Physical Review B},
  year = 2013,
}

@article{CTT100741804,
  author = {M. Choi and F. Oba and Y. Kumagai and I. Tanaka},
  title = {Anti-ferrodistortive-like oxygen-octahedron rotation induced by the oxygen vacancy in cubic SrTiO3},
  journal = {Advanced Materials},
  year = 2013,
}

@article{CTT100742313,
  author = {Y. Hinuma and F. Oba and Y. Kumagai and I. Tanaka},
  title = {Ionization potentials of (112) and (11-2) facet surfaces of CuInSe2 and CuGaSe2},
  journal = {Physical Review B},
  year = 2012,
}

@article{CTT100742500,
  author = {H. Akamatsu and K. Fujita and H. Hayashi and T. Kawamoto and Y. Kumagai and Y. Zong and K. Iwata and F. Oba and I. Tanaka and K. Tanaka},
  title = {Crystal and electronic structure and magnetic properties of divalent europium perovskite oxides EuMO3 (M = Ti, Zr, and Hf): Experimental and first-principles approaches},
  journal = {Inorganic Chemistry},
  year = 2012,
}

@article{CTT100742314,
  author = {Y. Kumagai and Y. Soda and F. Oba and A. Seko and I. Tanaka},
  title = {First-principles calculations of the phase diagrams and band gaps in CuInSe2-CuGaSe2 and CuInSe2-CuAlSe2 pseudobinary systems},
  journal = {Physical Review B},
  year = 2012,
}

@article{CTT100742489,
  author = {Y. Kumagai and A. Seko and F. Oba and I. Tanaka},
  title = {Ground-state search in multicomponent magnetic systems},
  journal = {Physical Review B},
  year = 2012,
}

@article{CTT100742501,
  author = {H. Akamatsu and Y. Kumagai and F. Oba and K. Fujita and H. Murakami and K. Tanaka and I. Tanaka},
  title = {Antiferromagnetic superexchange via 3d states of titanium in EuTiO3 as seen from hybrid Hartree-Fock density functional calculations},
  journal = {Physical Review B},
  year = 2011,
}

@article{CTT100743233,
  author = {Y. Kumagai and F. Oba and I. Yamada and M. Azuma and I. Tanaka},
  title = {First-principles study of defect-induced potentials in Ca2CuO2Cl2},
  journal = {Physical Review B},
  year = 2009,
}

@article{CTT100743641,
  author = {Y. Kumagai and H. Ikeno and F. Oba and K. Matsunaga and I. Tanaka},
  title = {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},
  journal = {PHYSICAL REVIEW B},
  year = 2008,
}

@inproceedings{CTT100910045,
  author = {高橋亮 and 紅野圭汰 and 熊谷悠 and 大場史康},
  title = {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},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100907397,
  author = {紅野圭汰 and 高橋亮 and 熊谷悠 and 大場史康},
  title = {転移学習とベイズ最適化を用いた材料探索手法の開発},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100907568,
  author = {松崎功佑 and 片瀬貴義 and 熊谷悠 and 角田直樹 and 原田航 and 大場史康 and 細野秀雄},
  title = {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},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100891084,
  author = {高橋亮 and 熊谷悠 and 大場史康},
  title = {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},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100886713,
  author = {今井佑汰 and 角田直樹 and 大場史康 and 熊谷悠},
  title = {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},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100882012,
  author = {我毛 智哉 and 熊谷 悠 and 高橋 亮 and 大場 史康},
  title = {La2CdO2Se2中の固有点欠陥に関する理論的検討},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100886709,
  author = {N. Tsunoda and Y. Kumagai and F. Oba},
  title = {High-throughput computational study of hydrogen impurities in oxides},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100867144,
  author = {我毛 智哉 and 熊谷 悠 and 大場 史康},
  title = {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},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100869299,
  author = {角田直樹 and 熊谷悠 and 大場史康},
  title = {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},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100865662,
  author = {T. Gake and Y. Kumagai and A. Takahashi and F. Oba},
  title = {Point Defects in CuMO2 (M = Al, Ga, In): A First-Principles Study},
  booktitle = {},
  year = 2021,
}

@inproceedings{CTT100867256,
  author = {高橋亮 and 熊谷悠 and 青木宏賢 and 大場史康},
  title = {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},
  booktitle = {},
  year = 2021,
}

@inproceedings{CTT100865900,
  author = {N. Tsunoda and Y. Kumagai and F. Oba},
  title = {Efficient exploration of proton sites in metal oxides},
  booktitle = {},
  year = 2021,
}

@inproceedings{CTT100865703,
  author = {Y. Kumagai and A. Takahashi and F. Oba},
  title = {Automation of first-principles point defect calculations for non-metallic materials},
  booktitle = {},
  year = 2021,
}

@inproceedings{CTT100865702,
  author = {S. Kiyohara and D. M. Fonz and A. Shluger and Y. Kumagai and F. Oba},
  title = {Analysis of unique atomic and electronic structures of oxygen vacancies in amorphous SnO2 by first-principles calculations and machine learning},
  booktitle = {},
  year = 2021,
}

@inproceedings{CTT100863948,
  author = {T. Gake and Y. Kumagai and A. Takahashi and F. Oba},
  title = {First-principles study of point defects in CuMO2 (M = Al, Ga, In)},
  booktitle = {},
  year = 2021,
}

@inproceedings{CTT100863949,
  author = {N. Tsunoda and Y. Kumagai and F. Oba},
  title = {Prediction of interstitial proton positions in metal oxides},
  booktitle = {},
  year = 2021,
}

@inproceedings{CTT100846222,
  author = {高橋亮 and 青木宏賢 and 熊谷悠 and 大場史康},
  title = {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},
  booktitle = {},
  year = 2021,
}

@inproceedings{CTT100846223,
  author = {菊地諒介 and 中村透 and 藏渕孝浩 and 金子泰 and 熊谷悠 and 大場史康},
  title = {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},
  booktitle = {},
  year = 2021,
}

@inproceedings{CTT100843536,
  author = {青木宏賢 and 高橋亮 and 熊谷悠 and 大場史康},
  title = {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},
  booktitle = {},
  year = 2020,
}

@inproceedings{CTT100843507,
  author = {菊地諒介 and 上野航輝 and 中村透 and 藏渕孝浩 and 金子泰 and 熊谷悠 and 大場 史康},
  title = {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},
  booktitle = {},
  year = 2020,
}

@inproceedings{CTT100841413,
  author = {望月 泰英 and 赤松 寛文 and 熊谷 悠 and Ha-Jun Sung and 高橋 亮 and 永井 隆之 and 谷口 博基 and 大場 史康},
  title = {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},
  booktitle = {},
  year = 2020,
}

@inproceedings{CTT100843538,
  author = {菊地諒介 and 上野航輝 and 中村透 and 藏渕孝浩 and 金子泰 and 熊谷悠 and 大場史康},
  title = {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},
  booktitle = {},
  year = 2020,
}

@inproceedings{CTT100821907,
  author = {我毛 智哉 and 熊谷 悠 and 大場 史康},
  title = {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},
  booktitle = {},
  year = 2020,
}

@inproceedings{CTT100820967,
  author = {早川 周作 and 原田 航 and 望月 泰英 and 高橋 亮 and 熊谷 悠 and 大場 史康},
  title = {窒化イットリウムの点欠陥に関する第一原理計算},
  booktitle = {},
  year = 2020,
}

@inproceedings{CTT100820966,
  author = {望月 泰英 and 熊谷 悠 and 赤松 寛文 and 大場 史康},
  title = {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},
  booktitle = {},
  year = 2020,
}

@inproceedings{CTT100821894,
  author = {青木宏賢 and 宮本惇 and 高橋亮 and 熊谷悠 and 大場史康},
  title = {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},
  booktitle = {},
  year = 2020,
}

@inproceedings{CTT100813604,
  author = {Yasuhide Mochizuki and Yu Kumagai and Hirofumi Akamatsu and Fumiyasu Oba},
  title = {Strain-induced Peierls transition and polar-metal phases in Ni-based perovskites},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100809762,
  author = {Christian A. Niedermeier and Yu Kumagai and Keisuke Ide and Takayoshi Katase and Fumiyasu Oba and Hideo Hosono and Toshio Kamiya},
  title = {Single crystal growth and intrinsic electron mobility of cubic SrGeO3},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100820130,
  author = {Yu Kumagai and Akira Takahashi and Fumiyasu Oba},
  title = {High-Throughput Calculations and Machine-Learning Prediction of Oxygen Vacancy Formation Energies},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100821908,
  author = {T. Gake and Y. Kumagai and F. Oba},
  title = {Stability of Self-Trapped Holes in Ga2O3 polymorphs},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100821906,
  author = {Naoki Tsunoda and Yu Kumagai and Fumiyasu Oba},
  title = {Small Polarons in BaTiO3: A First-Principles Study},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100809882,
  author = {Akira Takahashi and Yu Kumagai and Jun Miyamoto and Fumiyasu Oba},
  title = {Prediction of Material Properties from First Principles and Machine Learning},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100821909,
  author = {Tomoya Gake and Yu Kumagai and Fumiyasu Oba},
  title = {Finite-Size Corrections for First-Principles Calculations of Defect-Involving Vertical Transitions},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100809597,
  author = {望月 泰英 and ソン ハジュン and 高橋 亮 and 熊谷 悠 and 大場 史康},
  title = {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},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100808914,
  author = {Yasuhide Mochizuki and Ha-Jun Sung and Akira Takahashi and Yu Kumagai and Fumiyasu Oba},
  title = {Ground-State Structure Search for Pnictide Antiperovskites},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100809883,
  author = {Akira Takahashi and Yu Kumagai and Jun Miyamoto and Yasuhide Mochizuki and Fumiyasu Oba},
  title = {Machine Learning Model for Predicting Dielectric Constants of Oxides},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100809745,
  author = {Christian A. Niedermeier and Yu Kumagai and Keisuke Ide and Takayoshi Katase and Fumiyasu Oba and Hideo Hosono and Toshio Kamiya},
  title = {Single crystal growth of cubic SrGeO3 and estimation of intrinsic electron mobility},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100821910,
  author = {我毛 智哉 and 熊谷 悠 and 大場 史康},
  title = {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},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100809884,
  author = {高橋亮 and 熊谷悠 and 宮本惇 and 望月泰英 and 大場史康},
  title = {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},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100821905,
  author = {角田 直樹 and 熊谷 悠 and 大場史康 and },
  title = {BaTiO3 中の電子ポーラロンに関する理論的検討},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100821912,
  author = {T. Gake and Y. Kumagai and F. Oba},
  title = {Small hole polarons in Ga2O3 polymorphs: a first-principles study},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100809756,
  author = {Christian A. Niedermeier and Yu Kumagai and Keisuke Ide and Takayoshi Katase and Fumiyasu Oba and Hideo Hosono and Toshio Kamiya},
  title = {SrGeO3 single crystal growth and optical phonon spectrum analysis},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100803310,
  author = {Yasuhide Mochizuki and Yu Kumagai and Hirofumi Akamatsu and Fumiyasu Oba},
  title = {Polar-Metal Phases in Strained Antiperovskites: A First-principles Study},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100821913,
  author = {T. Gake and Y. Kumagai and F. Oba},
  title = {Hole Trapping in Gallium Oxide from First Principles},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100821915,
  author = {我毛 智哉 and 熊谷 悠 and 大場 史康},
  title = {Ga2O3中の自己束縛正孔の第一原理計算},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100813605,
  author = {Yasuhide Mochizuki and Yu Kumagai and Hirofumi Akamatsu and Fumiyasu Oba},
  title = {Polar metallic behavior in strained antiperovskites: A first-principles study},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100821916,
  author = {我毛 智哉 and 熊谷 悠 and 大場 史康},
  title = {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},
  booktitle = {},
  year = 2019,
}

@inproceedings{CTT100786079,
  author = {望月 泰英 and 熊谷 悠 and 赤松 寛文 and 大場 史康},
  title = {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},
  booktitle = {},
  year = 2018,
}

@inproceedings{CTT100821954,
  author = {J. Miyamoto and A. Takahashi and Y. Kumagai and F. Oba},
  title = {Machine Learning Model for Predicting Dielectric Constants of Oxides},
  booktitle = {},
  year = 2018,
}

@inproceedings{CTT100821917,
  author = {Tomoya Gake and Yu Kumagai and Fumiyasu Oba},
  title = {First-Principles Study of Hole Polarons in Ga2O3 Polymorphs},
  booktitle = {},
  year = 2018,
}

@inproceedings{CTT100821918,
  author = {T. Gake and Y. Kumagai and F. Oba},
  title = {Theoretical study of self-trapped holes in gallium oxide},
  booktitle = {},
  year = 2018,
}

@inproceedings{CTT100821903,
  author = {角田 直樹 and 熊谷 悠 and 大場 史康},
  title = {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},
  booktitle = {},
  year = 2018,
}

@inproceedings{CTT100821902,
  author = {角田 直樹 and 熊谷 悠 and 大場 史康},
  title = {ZnSnN2中の点欠陥の第一原理計算},
  booktitle = {},
  year = 2018,
}

@inproceedings{CTT100786077,
  author = {Yasuhide Mochizuki and Hirofumi Akamatsu and Yu Kumagai and Fumiyasu Oba},
  title = {Peierls Instability of Layered Perovskite La3Ni2O7 under Epitaxial Strain from First Principles},
  booktitle = {},
  year = 2018,
}

@inproceedings{CTT100821899,
  author = {Naoki Tsunoda and Yu Kumagai and Fumiyasu Oba},
  title = {Defect Energetics in Scandium Nitride: A First-Principles Study},
  booktitle = {},
  year = 2017,
}

@inproceedings{CTT100786076,
  author = {Yasuhide Mochizuki and Hirofumi Akamatsu and Yu Kumagai and Fumiyasu Oba},
  title = {First-Principles Study of Compressive Strain-Induced Metal-Insulator Transition in La3Ni2O7},
  booktitle = {},
  year = 2017,
}

@inproceedings{CTT100786078,
  author = {望月 泰英 and 赤松 寛文 and 熊谷 悠 and 大場 史康},
  title = {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},
  booktitle = {},
  year = 2017,
}

@inproceedings{CTT100783588,
  author = {Y. Mochizuki and H. Akamatsu and Y. Kumagai and F. Oba},
  title = {Peierls instability of a layered perovskite La3Ni2O7 under biaxial compressive strain via first-principles calculations},
  booktitle = {},
  year = 2017,
}

@inproceedings{CTT100783601,
  author = {N. Tsunoda and Y. Kumagai and F. Oba},
  title = {Ab initio study of point defects and p-type doping in ScN},
  booktitle = {},
  year = 2017,
}

@inproceedings{CTT100783602,
  author = {Y. Mochizuki and H. Akamatsu and Y. Kumagai and F. Oba},
  title = {First-principles study of strain-induced metal-insulator transition in a lanthanum nickelate layered perovskite},
  booktitle = {},
  year = 2017,
}

@inproceedings{CTT100752955,
  author = {Y. Mochizuki and H. Akamatsu and Y. Kumagai and F. Oba},
  title = {Metal-insulator transition with structural distortion in a layered perovskite La3Ni2O7: A first-principles study},
  booktitle = {},
  year = 2017,
}

@inproceedings{CTT100752959,
  author = {N. Tsunoda and Y. Kumagai and F. Oba},
  title = {Point defects in scandium nitride: A first-principles study},
  booktitle = {},
  year = 2017,
}

@inproceedings{CTT100752958,
  author = {N. Nishiya and K. Harada and Y. Kumagai and H. Akamatsu and F. Oba},
  title = {Theoretical study of doping limits in semiconductors},
  booktitle = {},
  year = 2017,
}

@inproceedings{CTT100752957,
  author = {Y. Mochizuki and H. Akamatsu and Y. Kumagai and F. Oba},
  title = {Metal-insulator phase transition induced by biaxial compressive strain in La3Ni2O7: A first-principles study},
  booktitle = {},
  year = 2017,
}

@inproceedings{CTT100752942,
  author = {西谷宣彦 and 原田航 and 熊谷悠 and 赤松寛文 and 大場史康},
  title = {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},
  booktitle = {},
  year = 2017,
}

@inproceedings{CTT100786075,
  author = {望月泰英 and 赤松寛文 and 熊谷悠 and 大場史康},
  title = {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},
  booktitle = {},
  year = 2017,
}

@inproceedings{CTT100741476,
  author = {西谷 宣彦 and 原田 航 and 熊谷 悠 and 赤松寛文 and 大場 史康},
  title = {半導体におけるドーピング限界の理論的研究},
  booktitle = {},
  year = 2016,
}

@inproceedings{CTT100751919,
  author = {赤松 寛文 and B. K. VanLeewen and I. Dabo and 熊谷 悠 and 大場 史康 and L.-Q. Chen and V. Gopalan},
  title = {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},
  booktitle = {},
  year = 2016,
}

@inproceedings{CTT100751918,
  author = {原田 航 and 熊谷 悠 and 松崎 功佑 and 須崎（須﨑） 友文 and 大場 史康},
  title = {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},
  booktitle = {},
  year = 2016,
}

@inproceedings{CTT100741474,
  author = {望月 泰英 and 赤松 寛文 and 熊谷 悠 and 大場 史康},
  title = {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},
  booktitle = {},
  year = 2016,
}

@inproceedings{CTT100734349,
  author = {Y. Mochizuki and H. Akamatsu and Y. Kumagai and F. Oba},
  title = {First-principles study of structural distortion in a layered perovskite La3Ni2O7},
  booktitle = {},
  year = 2016,
}

@inproceedings{CTT100734346,
  author = {熊谷悠 and Lee A. Burton and Aron Walsh and 大場史康},
  title = {硫化スズ中の点欠陥に関する第一原理計算},
  booktitle = {},
  year = 2016,
}

@inproceedings{CTT100734343,
  author = {西谷宣彦 and 原田航 and 熊谷悠 and 赤松寛文 and 大場史康},
  title = {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},
  booktitle = {},
  year = 2016,
}

@inproceedings{CTT100734342,
  author = {原田航 and 熊谷悠 and 西谷宣彦 and 松崎功佑 and 須崎友文 and 大場史康},
  title = {窒化銅中の点欠陥の第一原理計算},
  booktitle = {},
  year = 2016,
}

@inproceedings{CTT100734344,
  author = {望月泰英 and 赤松寛文 and 熊谷悠 and 大場史康},
  title = {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},
  booktitle = {},
  year = 2016,
}

@inproceedings{CTT100734345,
  author = {日沼洋陽 and 畠山泰典 and 熊谷悠 and バートン・リー and 佐藤光 and 村場善行 and 飯村壮史 and 平松秀典 and 田中功 and 細野秀雄 and 大場史康},
  title = {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},
  booktitle = {},
  year = 2016,
}

@inproceedings{CTT100705409,
  author = {Yu Kumagai and Lee A. Burton and Aron Walsh and Fumiyasu Oba},
  title = {Ab initio study of point defects in tin sulfides},
  booktitle = {AMTC Letters},
  year = 2016,
}

@inproceedings{CTT100716003,
  author = {Kou Harada and Yu Kumagai and Kosuke Matsuzaki and Tomofumi Susaki and Fumiyasu Oba},
  title = {First-principles study of point defects in copper nitride},
  booktitle = {AMTC Letters},
  year = 2016,
}

@misc{CTT100760874,
  author = {熊谷悠 and 大場史康},
  title = {半導体材料探索に向けた計算材料データベースの開発},
  year = 2018,
}

@misc{CTT100760875,
  author = {熊谷悠 and 大場史康},
  title = {半導体材料探索に向けた計算データベースの開発},
  year = 2017,
}

@misc{CTT100751917,
  author = {大場史康 and 日沼洋陽 and 熊谷悠},
  title = {第一原理計算による半導体の物性予測と物質探索},
  year = 2017,
}

@misc{CTT100705412,
  author = {大場 史康 and 熊谷 悠 and 日沼 洋陽},
  title = {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},
  year = 2016,
}

@misc{CTT100702343,
  author = {大場 史康 and 日沼 洋陽 and 熊谷 悠},
  title = {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},
  year = 2015,
}

@misc{CTT100785215,
  author = {松崎功佑 and 細野秀雄 and 大場史康 and 熊谷悠 and 原田航 and 雲見日出也},
  title = {窒化銅半導体およびその製造方法},
  howpublished = {登録特許},
  year = 2021,
  month  = {},
  note   = {特願2017-041774(2017/03/06), 特開2018-148031(2018/09/20), 特許第6951734号(2021/09/29)}
}