Research theme for competitive and other funds (17)：
2020 - 2025 ワイドギャップ半導体におけるケミカルドーピングの学理構築と新材料開拓
2017 - 2021 In silico design, synthesis, and device fabrication of novel nitride semiconductors
2015 - 2018 Development of computational techniques for discovering novel semiconductors from first principles
2013 - 2018 Exploration of nanostructure-property relationships
2015 - 2017 Development of a computational approach for accurate prediction of material properties and its application to the search for novel photovoltaic materials
2014 - 2017 2次元単層物質ヘテロ接合による光吸収層の第一原理計算による検討
2014 - 2017 Research for synthesis of BCN crystals and their characterizations
2014 - 2016 First-principles design and screening of photoabsorber materials for next generation photovoltaics
2011 - 2014 Synthesis of high purity hBN crystals and realization for their new functions
2011 - 2014 Structure and phase stability of alloys based on systematic first principles thermodynamics calculations
2011 - 2012 Quantification of heterointerfaces using accurate first-principles calculations
2009 - 2010 Determination of dopant levels and the design of materials functions using first-principles calculations
2008 - 2010 First principles thermodynamics in nonstoichiometric oxides
2007 - 2010 Control of deep ultraviolet light emission properties of hexagonal boron nitride crystals
2006 - 2007 First-principles thermodynamical calculations and experimental confirmation of the phase diagrams of ceramic systems
2005 - 2006 層間ドーピングによる六方晶窒化ホウ素の光電子機能設計
2005 - 2006 イオニクス材料における反応素過程の量子力学シミュレーションと材料設計
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Papers (217)：
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. 2024. 146. 14. 9697-9708
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. 2023. 3. 1
Tianwei Wang, Fumiyasu Oba. Slab surface passivation and its application to band offset calculations for polar heterointerfaces of zinc-blende semiconductors. Physical Review Materials. 2023
Fumiyasu Oba. Computational design and exploration of nitride and oxide semiconductors. Journal of the Ceramic Society of Japan. 2023. 131. 8. 392-397
Takanori Ishii, Akira Takahashi, Teruya Nagafuji, Fumiyasu Oba. Oxygen vacancies in α-(Al x Ga1-x )2O3 alloys: a first-principles study. Applied Physics Express. 2023
