"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",,,,,,2024,Mar.
"Shin Kiyohara,Yoyo Hinuma,Fumiyasu Oba","Band alignment of oxides by learnable structural-descriptor-aided neural network and transfer learning",,"Journal of the American Chemical Society",,,,"pp. 9697-9708",2024,Mar.
"長藤瑛哉,我毛智哉,?星旻,高橋亮,大場史康","La2SnO2S3における点欠陥及び自己束縛電子に関する第一原理計算","日本金属学会2024年春期(第174回)講演大会",,,,,,2024,Mar.
"中川亮祐,高橋亮,佐藤暢哉,王天威,大場史康","Bi系酸化物における局所構造・物性の統計解析","日本金属学会2024年春期(第174回)講演大会",,,,,,2024,Mar.
"Takanori Ishii,Akira Takahashi,Teruya Nagafuji,Fumiyasu Oba","Systematic computational analysis of oxygen vacancies in α-(AlxGa1-x)2O3 alloys","STAC-D2MatE 2024",,,,,,2024,Feb.
"Teruya Nagafuji,Tomoya Gake,Soungmin Bae,Akira Takahashi,Fumiyasu Oba","Clarification of point defect formation in La2SnO2S3 by first-principles calculations","STAC-D2MatE 2024",,,,,,2024,Feb.
"長藤瑛哉,我毛智哉,?星旻,高橋亮,大場史康","層状オキシサルファイドLa2SnO2S3における点欠陥・キャリア生成に関する第一原理計算","第62回セラミックス基礎科学討論会",,,,,,2024,Jan.
"中川亮祐,高橋亮,佐藤暢哉,王天威,大場史康","Bi系酸化物の局所構造・電子状態の系統的理論解析","第62回セラミックス基礎科学討論会",,,,,,2024,Jan.
"Teruya Nagafuji,Tomoya Gake,Akira Takahashi,Soungmin Bae,Fumiyasu Oba","Defect formation and carrier compensation in La2SnO2S3: a first-principles study","MRM2023/IUMRS-ICA2023",,,,,,2023,Dec.
"Y. Mochizuki,H.-J. Sung,T. Gake,F. Oba","Chemical Trends of Surface Reconstruction and Band Alignment for Nonmetallic Perovskite Oxides: A First-Principles Study","MRM2023/IUMRS-ICA2023",,,,,,2023,Dec.
"Fumiyasu Oba","Computational design and exploration of nitride and oxide semiconductors","13th International Conference on Advanced Materials and Devices",,,,,,2023,Dec.
"Takanori Ishii,Akira Takahashi,Teruya Nagafuji,Fumiyasu Oba","Systematic analysis of oxygen vacancies in α-(AlxGa1-x )2O3 alloys using first-principles calculations","MRM2023/IUMRS-ICA2023",,,,,,2023,Dec.
"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",,,,,,2023,Nov.
"長藤瑛哉,我毛智哉,?星旻,高橋亮,大場史康","第一原理計算を用いたLa2SnO2S3におけるキャリア生成・補償機構の解明","第43回電子材料研究討論会",,,,,,2023,Nov.
"石井孝憲,高橋 亮,長藤瑛哉,大場史康","第一原理計算によるα-(AlxGa1-x )2O3固溶体の酸素空孔の系統的解析","第43回電子材料研究討論会",,,,,,2023,Nov.
"Akira Takahashi,Fumiyasu Oba","Autonomous Materials Screening Using High-Throughput Theoretical Calculation and Machine Learning","The 3rd International Symposium on Design & Engineering by Joint Inverse Innovation for Materials Architecture (DEJI2MA-3)",,,,,,2023,Oct.
"Ryosuke Nakagawa,Akira Takahashi,Nobuya Sato,Fumiyasu Oba","Local environment analysis of oxides using clustering method","The 3rd International Symposium on Design & Engineering by Joint Inverse Innovation for Materials Architecture",,,,,,2023,Oct.
"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",2023,Oct.
"Teruya Nagafuji,Tomoya Gake,Soungmin Bae,Akira Takahashi,Fumiyasu Oba","First-principles study of point defect formation in La2SnO2S3","The 3rd International Symposium on Design & Engineering by Joint Inverse Innovation for Materials Architecture",,,,,,2023,Oct.
"Takanori Ishii,Akira Takahashi,Teruya Nagafuji,Fumiyasu Oba","First-principles calculations of oxygen vacancies in α-(AlxGa1-x )2O3","The 3rd International Symposium on Design & Engineering by Joint Inverse Innovation for Materials Architecture",,,,,,2023,Oct.
"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",,,,,,2023,Sept.
"Tianwei Wang,Fumiyasu Oba","Slab surface passivation and its application to band offset calculations for polar heterointerfaces of zinc-blende semiconductors",,"Physical Review Materials","American Physical Society","vol. 7","Issue 8","pp. 084602-1-12",2023,Aug.
"Fumiyasu Oba","Computational design and exploration of nitride and oxide semiconductors",,"Journal of the Ceramic Society of Japan",,"vol. 131","issue 8","pp. 392-397",2023,Aug.
"Takanori Ishii,Akira Takahashi,Teruya Nagafuji,Fumiyasu Oba","Oxygen vacancies in α-(AlxGa1−x)2O3 alloys: a first-principles study",,"Applied Physics Express",,"vol. 16",,"pp. 061002",2023,June
"大場史康","第一原理計算による窒化物・酸化物半導体の設計と新材料開拓","ISSPワークショップ「新物質研究の最前線：特徴的なアプローチが導く新物性 ? 新機能」",,,,,,2023,May
"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",2023,Apr.
"石井孝憲,高橋亮,長藤瑛哉,大場史康","α-(AlxGa1-x)2O3固溶体の電子状態の第一原理計算","日本セラミックス協会2023年年会",,,,,,2023,Mar.
"大場史康","計算科学に立脚した窒化物･酸化物半導体の設計･探索","日本セラミックス協会2023年年会",,,,,,2023,Mar.
"石井孝憲,高橋亮,長藤瑛哉,大場史康","第一原理計算によるα-(AlxGa1-x)2O3固溶体の電子状態の系統的解析","日本金属学会2023年春期(第172回)講演大会",,,,,,2023,Mar.
"大場史康","第一原理計算による窒化物･酸化物半導体の設計と新材料開拓","第48回ニューセラミックスセミナー",,,,,,2023,Feb.
"Yasuhide Mochizuki,Ha-Jun Sung,Tomoya Gake,Fumiyasu Oba","Chemical Trends of Surface Reconstruction and Band Positions of Nonmetallic Perovskite Oxides from First Principles",,"Chemistry of Materials","American Chemical Society","Vol. 35","Issue 5","pp. 2047-2057",2023,Feb.
"R. Ishikawa,N. Shibata,F. Oba,T. Taniguchi,Y. Ikuhara","Single-atom microscopy in wide-bandgap nitrides",,"International Journal of Applied Ceramic Technology",,"vol. 20",,,2023,Jan.
"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,
"大場史康","第一原理計算による無機材料の特性予測の現状と課題","第32回日本MRS年次大会チュートリアル",,,,,,2022,Dec.
"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",2022,Nov.
"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",,,,,,2022,Nov.
"Akira Takahashi,Fumiyasu Oba","Autonomous Materials Exploration System via High-Throughput Calculations and Machine learning","Visual-JW 2022 & DEJI2MA-2",,,,,,2022,Oct.
"T. Ishii,A. Takahashi,F. Oba","Theoretical Analysis of Similarity in Band Structure between Binary and Ternary Oxides","Visual-JW 2022 & DEJI2MA-2",,,,,,2022,Oct.
"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",2022,Oct.
"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",,,,,,2022,Sept.
"大場史康","第一原理計算による窒化物･酸化物半導体の設計と探索","日本金属学会2022年秋期講演大会",,,,,,2022,Sept.
"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",2022,Sept.
"Y. Wang,S. Bruy?re,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",2022,Aug.
"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)",,,,,,2022,Aug.
"Yasuhide Mochizuki,Takayuki Nagai,Hirokazu Shirakuni,Akitoshi Nakano,Fumiyasu Oba,Ichiro Terasaki,Hiroki Taniguchi","Weak Ferroelectricity of Li2SrNb2O7 Triggered by Two Coexisting Mechanisms","IUMRS-ICYRAM2022",,,,,,2022,Aug.
"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)",2022,June
"Akitoshi Nakano,Hirokazu Shirakuni,Takayuki Nagai,Yasuhide Mochizuki,Fumiyasu Oba,Hiroko Yokota,Shogo Kawaguchi,Ichiro Terasaki,Hiroki Taniguchi","Phase variation of ferroelectric  Li2 Sr1−x Cax (Nb1−xTax)2O7  by selective reinforcement in the (Nb,Ta)-O covalent bonds",,"Physical Review Materials",,"vol. 6",,"pp. 044412",2022,Apr.
"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",2022,Apr.
"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",,,,,,2022,Mar.
"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",,,,,,2022,Mar.
"N. Tsunoda,Y. Kumagai,F. Oba","Recommendation of interstitial hydrogen positions in metal oxides",,"Computational Materials Science",,"vol. 203",,"pp. 111068",2022,Feb.
"N. Tsunoda,Y. Kumagai,F. Oba","Efficient exploration of proton sites in metal oxides","Materials Research Meeting 2021",,,,,,2021,Dec.
"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",,,,,,2021,Dec.
"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",,,,,,2021,Dec.
"T. Gake,Y. Kumagai,A. Takahashi,F. Oba","Point Defects in CuMO2 (M = Al, Ga, In): A First-Principles Study","Materials Research Meeting 2021",,,,,,2021,Dec.
"Yasuhide Mochizuki,Takayuki Nagai,Hirokazu Shirakuni,Akitoshi Nakano,Fumiyasu Oba,Ichiro Terasaki,Hiroki Taniguchi","Two Coexisting Mechanisms for Ferroelectric Phase Transition in Li2SrNb2O7","Materials Research Meetings 2021",,,,,,2021,Dec.
"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",2021,Dec.
"F. Oba","Computational design and exploration of ternary zinc nitride semiconductors","2021 MRS Fall Meeting & Exhibit",,,,,,2021,Dec.
"Y. Kumagai,A. Takahashi,F. Oba","Automation of first-principles point defect calculations for non-metallic materials","Materials Research Meeting 2021",,,,,,2021,Dec.
"大場史康","窒化物・酸化物半導体の点欠陥特性の理論予測と材料設計・探索","応用物理学会 先進パワー半導体分科会 第21回研究会",,,,,,2021,Nov.
"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",2021,Oct.
"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",2021,Oct.
"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)",,,,,,2021,July
"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)",,,,,,2021,July
"Yasuhide Mochizuki,Takayuki Nagai,Hirokazu Shirakuni,Akitoshi Nakano,Fumiyasu Oba,Ichiro Terasaki,Hiroki Taniguchi","Two Coexisting Mechanisms in Weak Ferroelectricity of Li2SrNb2O7","The 12th International Conference on the Science and Technology for Advanced Ceramics (STAC-12)",,,,,,2021,July
"大場史康","第一原理計算による無機材料特性の系統的予測とデータ駆動型新材料探索","第456回光産業技術振興協会マンスリーセミナー",,,,,,2021,May
"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",2021,Apr.
"大場史康","ハイスループット第一原理計算による無機材料の設計・予測と新材料探索","日本化学会第101春季年会",,,,,,2021,Mar.
"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",,,,,,2021,Mar.
"大場史康","第一原理計算による半導体物性の系統的予測とデータ駆動型新物質探索","2020年度第3回BC・MtM合同委員会",,,,,,2021,Mar.
"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",,,,,,2021,Mar.
"大場史康","新規半導体・誘電体の開拓に向けたデータ駆動型材料探索","日本物理学会第76回年次大会共催シンポジウム",,,,,,2021,Mar.
"Yasuhide Mochizuki,Takayuki Nagai,Hirokazu Shirakuni,Akitoshi Nakano,Fumiyasu Oba,Ichiro Terasaki,Hiroki Taniguchi","Coexisting mechanisms for ferroelectric phase transition in Li2SrNb2O7",,"Chemistry of Materials","American Chemical Society","Vol. 33","Issue 4","p. 1257",2021,Feb.
"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",,,,,,2020,Dec.
"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",,,,,,2020,Dec.
"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",,,,,,2020,Nov.
"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",,,,,,2020,Nov.
"大場史康","ハイスループット第一原理計算による無機材料の設計・予測と新材料探索","日本学術振興会第181委員会第34回研究会「マテリアルズ・インフォマティクス」",,,,,,2020,Nov.
"Y. Kuroiwa,Y. Matsushita,F. Oba","Unraveling crystal symmetry and strain effects on electronic band structures of SiC polytypes",,"AIP Advances","AIP Publishing","vol. 10",,"pp. 105014",2020,Oct.
"T. Murata,H. Akamatsu,D. Hirai,F. Oba,S. Hirose","Antiferroelectricity and robust dielectric response owing to competing polar and antipolar instabilities in tetragonal tungsten bronze K2RNb5O15 (R: rare-earth)",,"Physical Review Materials","American Physical Society","vol. 4",,"pp. 104419",2020,Oct.
"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",2020,Oct.
"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",2020,Aug.
"Ha-Jun Sung,Yasuhide Mochizuki,Fumiyasu Oba","Surface reconstruction and band alignment of nonmetallic A(II)B(IV)O3 perovskites",,"Physical Review Materials",,"Vol. 4","No. 4","pp. 044606",2020,Apr.
"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",2020,Apr.
"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",,,,,,2020,Mar.
"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",2020,Mar.
"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",,,,,,2020,Mar.
"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",,,,,,2020,Mar.
"白邦 裕千,永井 隆之,望月 泰英,大場 史康,中埜 彰俊,寺崎 一郎,谷口 博基","擬 Ruddlesden-Popper 型酸化物 Li2SrNb2O7の元素置換効果","第75回日本物理学会年次大会",,,,,,2020,Mar.
"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ヘ?ロフ?スカイトの歪誘起ホ?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",,,,,,2020,Mar.
"Takayuki Nagai,Yasuhide Mochizuki,Hirokazu Shirakuni,Akitoshi Nakano,Fumiyasu Oba,Ichiro Terasaki,Hiroki Taniguchi","Phase Transition from Weak Ferroelectricity to Incipient Ferroelectricity in Li2Sr(Nb1-xTax)2O7",,"Chemistry of Materials",,"Vol. 32","No. 2","pp. 744",2020,Jan.
"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)",2020,Jan.
"Naoki Tsunoda,Yu Kumagai,Fumiyasu Oba","Small Polarons in BaTiO3: A First-Principles Study","Materials Research Meeting 2019",,,,,,2019,Dec.
"T. Gake,Y. Kumagai,F. Oba","Stability of Self-Trapped Holes in Ga2O3 polymorphs","Materials Research Meeting 2019",,,,,,2019,Dec.
"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",,,,,,2019,Dec.
"Ha-Jun SUNG,Yasuhide Mochizuki,Fumiyasu Oba","Effects of chemical composition and surface reconstruction on band alignment of perovskite oxides","Materials Research Meeting 2019",,,,,,2019,Dec.
"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",,,,,,2019,Dec.
"Yu Kumagai,Akira Takahashi,Fumiyasu Oba","High-Throughput Calculations and Machine-Learning Prediction of Oxygen Vacancy Formation Energies","Materials Research Meeting 2019",,,,,,2019,Dec.
"大場史康","第一原理計算による半導体物性の系統的予測と新物質探索","レア・イベントの計算科学第3回ワークショップ",,,,,,2019,Dec.
"大場史康","第一原理計算による窒化物・酸化物半導体の系統的物性予測とデータ駆動型新物質探索","固体化学の新しい指針を探る研究会",,,,,,2019,Nov.
"黒岩祐一郎,松下雄一郎,大場史康","計算材料データベースを用いたスピンバレーホール効果を示す多バレー三次元物質の探索","第29回日本MRS年次大会",,,,,,2019,Nov.
"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",,,,,,2019,Nov.
"Ha-Jun SUNG,Yasuhide Mochizuki,Fumiyasu Oba","Effects of Surface Reconstruction on Band Alignment in Perovskite Oxides","第29回日本MRS年次大会",,,,,,2019,Nov.
"N. Tsunoda,Y. Kumagai,F. Oba","Stabilization of small polarons in BaTiO3 by local distortions",,"Physical Review Materials",,"vol. 3",,"pp. 114602",2019,Nov.
"Akira Takahashi,Yu Kumagai,Jun Miyamoto,Fumiyasu Oba","Prediction of Material Properties from First Principles and Machine Learning","ICMASS2019 (iLIM-s session)",,,,,,2019,Nov.
"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",,,,,,2019,Nov.
"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",2019,Oct.
"Ha-Jun Sung,Yasuhide Mochizuki,Fumiyasu Oba","Band Alignment and Reconstruction of ABO3 (001) Surfaces","The 22nd Asian Workshop on First-Principles Electronic Structure Calculations",,,,,,2019,Oct.
"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)",,,,,,2019,Oct.
"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",,,,,,2019,Oct.
"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)",,,,,,2019,Oct.
"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",,,,,,2019,Sept.
"大場史康","半導体物性の系統的理論予測とデータ駆動型新物質探索（解説論文賞受賞記念講演 ）","第80回応用物理学会秋季学術講演会",,,,,,2019,Sept.
"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",,,,,,2019,Sept.
"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",,,,,,2019,Sept.
"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",2019,Aug.
"Y. Hinuma,T. Gake,F. Oba","Band alignment at surfaces and heterointerfaces of Al2O3, Ga2O3, In2O3, and related group-III oxide polymorphs: A first-principles study",,"Physical Review Materials",,"vol. 3",,"pp. 084605",2019,Aug.
"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",2019,Aug.
"Y. Kuroiwa,Y. Matsushita,K. Harada,F. Oba","Theoretical prediction of strain-induced carrier effective mass modulation in 4H-SiC and GaN",,"Applied Physics Letters",,"vol. 115",,"pp. 112102",2019,Aug.
"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)",,,,,,2019,July
"Yuichiro Kuroiwa,Yu-ichiro Matsushita,Kou Harada,Fumiyasu Oba","Strain-induced carrier effective mass modulation in 4H-SiC and GaN: A first-principles study","The 11th International Conference on the Science and Technology for Advanced Ceramics (STAC-11)",,,,,,2019,July
"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)",,,,,,2019,July
"大場史康","第一原理計算による半導体物性の系統的予測とデータ駆動型新物質探索","日本学術振興会素材プロセシング第69委員会第2分科会（新素材関連技術） 第73回研究会",,,,,,2019,July
"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)",,,,,,2019,June
"大場史康","半導体物性の系統的理論予測とデータ駆動型新物質探索","第4回固体化学フォーラム",,,,,,2019,June
"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)",,,,,,2019,June
"F. Oba","Computational design and exploration of nitride semiconductors","E-MRS Spring Meeting",,,,,,2019,May
"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",2019,Apr.
"大場史康","マテリアルズインフォマティクスに立脚した新規半導体の開拓","PE研究会",,,,,,2019,Apr.
"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",2019,Apr.
"黒岩祐一郎,松下雄一郎,大場史康","データベースを用いたスピンバレーホール効果を示す三次元物質の探索","日本物理学会第74回年次大会",,,,,,2019,Mar.
"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",2019,Mar.
"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",,,,,,2019,Mar.
"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",2019,Feb.
"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",,,,,,2019,Feb.
"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",,,,,,2019,Jan.
"Keisuke Shimizu,Ryo Kawabe,Hajime Hojo,Haruki Shimizu,Hajime Yamamoto,Marin Katsumata,Kei Shigematsu,Ko Mibu,Yu Kumagai,Fumiyasu Oba,Masaki Azuma","Direct Observation of Magnetization Reversal by Electric Field at Room Temperature in Co-Substituted Bismuth Ferrite Thin Film",,"NANO LETT.",,"Vol. 19","No. 3","pp. 1767?1773",2019,Jan.
"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",2018,Dec.
"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",,,,,,2018,Dec.
"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",,,,,,2018,Dec.
"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",2018,Dec.
"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",,2018,Dec.
"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",,,,,,2018,Dec.
"黒岩祐一郎,松下雄一郎,大場史康","第一原理計算に基づく4H-SiCの格子歪みによる電子・正孔の有効質量への影響の解明","先進パワー半導体分科会 第5回講演会",,,,,,2018,Nov.
"大場史康","半導体物性の理論予測とデータ駆動型新物質探索","2018年日本表面真空学会学術講演会",,,,,,2018,Nov.
"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)",,,,,,2018,Sept.
"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",,,,,,2018,Sept.
"大場史康","半導体物性の理論予測とデータ駆動型新物質探索","日本セラミックス協会 第31回秋季シンポジウム",,,,,,2018,Sept.
"大場史康","半導体物性の理論予測とデータ駆動型新物質探索","「複合アニオン化合物の創製と新機能」公開シンポジウム",,,,,,2018,Aug.
"大場史康","第一原理計算による半導体物性の予測とデータ駆動型新物質探索","J-Physics トピカルミーティング「物質探索最前線」",,,,,,2018,Aug.
"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",2018,Aug.
"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",2018,July
"大場史康","第一原理計算による半導体の系統的物性予測とin silicoスクリーニング",,"日本化学会情報化学部会誌","日本化学会 情報化学部会","vol. 36","no. 1","pp. 5-8",2018,July
"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",2018,July
"F. Oba","Design and exploration of novel semiconductors using first-principles calculations","ISS2018 Advanced Lecture Series",,,,,,2018,July
"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",2018,June
"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",2018,May
"大場史康","マテリアルズ・インフォマティクス ?データ科学と計算・実験の融合による材料開発?（2.3節、5.1節分担執筆）",,,"情報機構",,,,2018,Mar.
"大場史康","第一原理計算による半導体物性の高精度予測と新物質探索","日本材料科学会第2回マテリアルズ・インフォマティクス基礎研究会",,,,,,2018,Mar.
"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",2018,Mar.
"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",,,,,,2018,Mar.
"大場史康","マテリアルズ・インフォマティクスに基づく新規窒化物半導体の探索","日本学術振興会第131委員会第288回研究会「マテリアルズ・インフォマティクスと薄膜技術」",,,,,,2018,Feb.
"大場史康","第一原理計算による半導体物性の高精度予測と新物質探索","第56回セラミックス基礎科学討論会",,,,,,2018,Jan.
"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",,,,,,2018,Jan.
"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",2018,Jan.
"大場史康","データ駆動型材料探索に立脚した新規半導体の開拓","日本金属学会東海支部・日本鉄鋼協会東海支部学術討論会「インフォマティクスと連携したモノづくりと計測技術」",,,,,,2018,Jan.
"大場史康","in silicoスクリーニングによる新規窒化物半導体の探索","第22回結晶工学セミナー",,,,,,2017,Dec.
"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",,,,,,2017,Dec.
"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",,,,,,2017,Dec.
"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",,,,,,2017,Dec.
"大場史康","第一原理計算による半導体物性の高精度予測と新物質探索","粉体粉末冶金協会平成29年度秋季大会",,,,,,2017,Nov.
"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",2017,Nov.
"F. Oba","In silico design and exploration of novel nitride semiconductors","6th TPCRI Workshop",,,,,,2017,Nov.
"N. Tsunoda,Y. Kumagai,F. Oba","Ab initio study of point defects and p-type doping in ScN","Car-Parrinello Molecular Dynamics (CPMD) 2017",,,,,,2017,Oct.
"F. Oba","In silico design and exploration of novel semiconductors","Car-Parrinello Molecular Dynamics (CPMD) 2017",,,,,,2017,Oct.
"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","日本学術振興会第162委員会第105回研究会",,,,,,2017,Oct.
"田中功,松永克志,大場史康,世古敦人","材料電子論入門 ― 第一原理計算の材料科学への応用",,,"内田老鶴圃",,,,2017,Oct.
"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",,,,,,2017,Oct.
"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",2017,Sept.
"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",2017,Sept.
"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",,,,,,2017,Sept.
"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",,,,,,2017,Sept.
"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",2017,Sept.
"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",2017,Sept.
"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)",,,,,,2017,Aug.
"Fumiyasu Oba","In silico design and exploration of novel nitride semiconductors","IUMRS-International Conference of Advanced Materials (ICAM) 2017",,,,,,2017,Aug.
"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)",,,,,,2017,Aug.
"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)",,,,,,2017,Aug.
"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",2017,July
"J. M. Skelton,L. A. Burton,A. J. Jackson,F. Oba,S. C. Parkera,A. Walsh","Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport",,"Physical Chemistry Chemical Physics",,"vol. 19",,"pp. 12452-12465",2017,May
"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",2017,Apr.
"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",,,,,,2017,Mar.
"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",,,,,,2017,Mar.
"大場史康","第一原理計算による半導体物性の高精度予測と新物質探索","日本金属学会2017年春期講演大会",,,,,,2017,Mar.
"大場史康","インシリコスクリーニングによる新規窒化物半導体の発見","第64回応用物理学会春季学術講演会",,,,,,2017,Mar.
"J. M. Skelton,L. A. Burton,F. Oba,A. Walsh","Chemical and lattice stability of the tin sulfides",,"The Journal of Physical Chemistry C",,"vol. 121",,"pp. 6446-6454",2017,Mar.
"Jonathan M. Skelton,Lee A. Burton,Fumiyasu Oba,Aron Walsh","Metastable cubic tin sulfide: A novel phonon-stable chiral semiconductor",,"APL Materials",,"vol. 5",,"pp. 036101-1-6",2017,Mar.
"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",2017,Mar.
"大場史康","第一原理計算による半導体の物性・欠陥特性の高精度予測と新物質探索","The 27th Meeting on Glasses for Photonics",,,,,,2017,Feb.
"大場史康","新しい窒化物半導体の発見 ― in silicoスクリーニングによる予測と実験による実証","JAPAN NANO 2017",,,,,,2017,Feb.
"F. Oba","In silico design and exploration of novel semiconductors","The 1st International Symposium on Novel Materials for Next Generation Electronics and Catalysis",,,,,,2017,Feb.
"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",2017,Feb.
"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",2017,Feb.
"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",2017,Feb.
"Hiroyuki Hayashi,Shota Katayama,Takahiro Komura,Yoyo Hinuma,Tomoyasu Yokoyama,Ko Mibu,Fumiyasu Oba,Isao Tanaka","Discovery of a novel Sn(II)-based oxide β-SnMoO? for daylight-driven photocatalysis",,"Advanced Science",,"vol. 4",,"  1600246",2017,Jan.
"大場史康,平松秀典","新しい赤色発光窒化物半導体の実現",,"現代化学",,"vol. 1","no. 550","pp. 41-43",2017,Jan.
"石川亮,柴田直哉,幾原雄一,大場史康,Scott D. Findlay,谷口尚,田中功","立方晶窒化ホウ素中に形成された複合点欠陥",,"まてりあ",,"vol. 55",,"p. 609",2016,Dec.
"原田 航,熊谷 悠,松崎 功佑,須崎（須?） 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",,,,,,2016,Dec.
"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",,,,,,2016,Dec.
"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",,,,,,2016,Dec.
"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",,,,,,2016,Dec.
"大場史康","第一原理計算による半導体の物性予測と物質探索","日本学術振興会第166委員会第73回研究会",,,,,,2016,Nov.
"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",,,,,,2016,Oct.
"大場史康","第一原理計算による半導体物性の高精度予測と新物質探索","日本学術振興会第172委員会第31回研究会",,,,,,2016,Oct.
"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",,,,,,2016,Sept.
"大場史康","先進計算スクリーニングによる新規半導体の開拓","スーパーコンピューティング技術産業応用協議会第35回セミナー",,,,,,2016,Sept.
"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",,,,,,2016,Sept.
"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",,,,,,2016,Sept.
"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",,,,,,2016,Sept.
"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",,,,,,2016,Sept.
"Fumiyasu Oba","Predictions of point defect, surface, and interface properties in semiconductors using first-principles calculations","2nd International Symposium on Frontiers in Materials Science","AIP Conference Proceedings",,"vol. 1763",,"  040003",2016,Aug.
"大場史康","最新の第一原理計算とその応用: I. 半導体の物性予測の基礎，II. 半導体材料の設計・探索への応用","第18回ファインセラミックスセンターナノ構造研究所材料計算セミナー",,,,,,2016,Aug.
"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",2016,July
"大場史康","先端計算科学による半導体物性の高精度予測と新物質探索","JOEM Workshop’16「ビッグデータ・人工知能時代の機能性材料開発とは？」",,,,,,2016,July
"大場史康","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","界面ナノ科学研究会",,,,,,2016,July
"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",2016,July
"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",2016,June
"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",2016,June
"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",2016,May
"Fumiyasu Oba","Accurate predictions of defect properties in semiconductors: Towards understanding, screening, and discovery of materials","The 5th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC5)","AMTC Letters",,"vol. 5",,"pp. 74-75",2016,May
"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",2016,May
"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",2016,Apr.
"大場史康","半導体の物性予測と物質探索 ? 先端計算科学からのアプローチ","第63回応用物理学会春季学術講演会",,,,,,2016,Mar.
"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",2016,Feb.
"Yoyo Hinuma,Yu Kumagai,Fumiyasu Oba,Isao Tanaka","Categorization of surface polarity from a crystallographic approach",,"Computational Materials Science",,"vol. 113",,"pp. 221-230",2016,Feb.
"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",2016,Jan.
"Fumiyasu Oba","Accurate predictions of defect properties in semiconductors: Towards understanding and screening of materials","2nd International Symposium on Frontiers in Materials Science",,,,,,2015,Nov.
"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",2015,July
"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",2015,June
"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",2015,Apr.
"S. Katayama,Y. Ogawa,H. Hayashi,F. Oba,I. Tanaka","Epitaxial growth of tin (II) niobate with a pyrochlore structure",,"J. Cryst. Growth",,"vol. 416",,"pp. 126-129",2015,Apr.
"Yoyo Hinuma,Andreas Gruneis,Georg Kresse,Fumiyasu Oba","Band alignment of semiconductors from density-functional theory and many-body perturbation theory",,"Physical Review B","American Physical Society","vol. 90",,"  155405",2014,Oct.
"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",2014,Sept.
"Yu Kumagai,Fumiyasu Oba","Electrostatics-based finite-size corrections for first-principles point defect calculations",,"Physical Review B","American Physical Society","vol. 89",,"  195205",2014,May
"A. Gruneis,G. Kresse,Y. Hinuma,F. Oba","Ionization potentials of solids: The importance of vertex corrections",,"Physical Review Letters",,"vol. 112",,"  096401",2014,Mar.
"R. Ishikawa,A. R. Lupini,F. Oba,S. D. Findlay,N. Shibata,T. Taniguchi,K. Watanabe,H. Hayashi,T. Sakai,I. Tanaka,Y. Ikuhara,S. J. Pennycook","Atomic structure of luminescent centers in high-efficiency Ce-doped w-AlN single crystal",,"Scientific Reports",,"vol. 4",,"  3778",2014,Jan.
"H. Murata,T. Taniguchi,S. Hishita,T. Yamamoto,F. Oba,I. Tanaka","Local environment of silicon in cubic boron nitride",,"Journal of Applied Physics",,"vol. 114",,"pp. 233502",2013,Dec.
"Y. Hinuma,F. Oba,Y. Nose,I. Tanaka","First-principles study of valence band offsets at ZnSnP2/CdS, ZnSnP2/ZnS, and related chalcopyrite/zincblende heterointerfaces",,"Journal of Applied Physics",,"vol. 114",,"pp. 043718",2013,Dec.
"Yoyo Hinuma,Fumiyasu Oba,Isao Tanaka","Valence band offsets at zinc-blende heterointerfaces with misfit dislocations: A first-principles study",,"Physical Review B","American Physical Society","vol. 88",,"pp. 075319",2013,Aug.
"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",2013,July