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RESEARCH PAPER · Physical Review Materials · 2018

Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study

Yoyo Hinuma, Yu Kumagai, Isao Tanaka, Fumiyasu Oba

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Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles studyOriginalDensity Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces214First-principles study of self-trapped holes and acceptor impurities in Ga2O3 polymorphs142Band alignment at surfaces and heterointerfaces of Al2O3 , Ga2O3 , In2O3 , and related group-III oxide polymorphs: A first-principles study56Theoretical prediction of strain-induced carrier effective mass modulation in 4H-SiC and GaN22Auto-Generation of Corrugated Nonpolar Stoichiometric Slab Models15Automated Identification of Facet Pair Orientations6Theoretical exploration of mixed-anion antiperovskite semiconductors M3XN(M=Mg,Ca,Sr,Ba;X=P,As,Sb,Bi)40Surface reconstruction and band alignment of nonmetallic A(II)B(IV)O3 perovskites14Algorithm for Automatic Detection of Surface Atoms9Electronic properties of the Sn1−xPbxO alloy and band alignment of the SnO/PbO system: a DFT study20Machine learning models for predicting the dielectric constants of oxides based on high-throughput first-principles calculations96Extension of the Linear Response Function of Electron Density to a Plane-wave Basis and the First Application to Periodic Surface Systems2Point defects in p -type transparent conductive CuMO2 ( M=Al , Ga, In) from first principles22Discovering Low-Electron-Affinity Semiconductors for Junction Partners of Photovoltaic BaSi2 by Database Screening and First Principles Calculations12A simplified methodology for the modeling of interfaces of elementary metals3Recommendation of interstitial hydrogen positions in metal oxides9Insights into oxygen vacancies from high-throughput first-principles calculations99Defect formation and carrier compensation in layered oxychalcogenide La 2 CdO 2 Se 2 : an insight from first principles3Recent Advances in Density Functional Theory (DFT) and Informatics Studies on Metal Oxide Surfaces1Defect levels of 3dn transition-metal series in wide-gap oxide and fluoride insulators: A first-principles study8Designing limiting-efficiency BaSi 2 solar cells by device simulation and computational material screening26Recent Progress and Trends in X-ray-Induced Photodynamic Therapy with Low Radiation Doses140Chemical Trends of Surface Reconstruction and Band Positions of Nonmetallic Perovskite Oxides from First Principles19Investigation of the Interaction Between Au and Brookite TiO2 Using Transmission Electron Microscopy and Density Functional Theory12Computational design and exploration of nitride and oxide semiconductors3Prediction of Stable Surfaces of Metal Oxides through the Unsaturated Coordination Index7Capabilities of a Crystal Model Processing Software Using Crystallographic Approaches2Bandgap engineering of spinel-structured oxide semiconductor alloys3Ammonia Synthesis over Ruthenium Supported on Metastable Perovskite Oxyhydrides Ba RE O 2 H ( RE = Y, Sc) Prepared by Mechanochemical Method14Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment2Mechanochemical preparation of perovskite-type oxyhydrides BaLnO 2 H (Ln = Tb–Lu) and their catalytic activity for ammonia synthesis3Surface reconstruction and band alignment of non-metallic spinel oxides from first principles0Physics-Based Factorized Machine Learning for Predicting Ionic Dielectric Tensors1Research progress for Pd-based catalysts in CO2 thermal catalytic hydrogenation to formic acid0Theoretical Insights into the Oxygen Evolution Reaction Activity of Monoclinic, Orthorhombic, and Tetragonal Iridium Dioxide Polymorphs0MgO and SrO Coalloyed NiO for Enhancing Hole Extraction in Perovskite Solar Cells: A First-Principles Study0

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36 direct citing papers saved.

  1. Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces

    The Journal of Physical Chemistry C · 2018-11-27

    Yoyo Hinuma, Takashi Toyao, Takashi Kamachi, Zen Maeno, Satoru Takakusagi, Shinya Furukawa, Ichigaku Takigawa, Ken‐ichi Shimizu

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  2. First-principles study of self-trapped holes and acceptor impurities in Ga2O3 polymorphs

    Physical Review Materials · 2019-04-09

    Tomoya Gake, Yu Kumagai, Fumiyasu Oba

    Read original paper ↗ ·

  3. Band alignment at surfaces and heterointerfaces of Al2O3 , Ga2O3 , In2O3 , and related group-III oxide polymorphs: A first-principles study

    Physical Review Materials · 2019-08-23

    Yoyo Hinuma, Tomoya Gake, Fumiyasu Oba

    Read original paper ↗ ·

  4. Theoretical prediction of strain-induced carrier effective mass modulation in 4H-SiC and GaN

    Applied Physics Letters · 2019-09-09

    Yuichiro Kuroiwa, Yu‐ichiro Matsushita, Kou Harada, Fumiyasu Oba

    Read original paper ↗ ·

  5. Auto-Generation of Corrugated Nonpolar Stoichiometric Slab Models

    MATERIALS TRANSACTIONS · 2019-11-21

    Yoyo Hinuma, Takashi Kamachi, Nobutsugu Hamamoto

    Read original paper ↗ ·

  6. Automated Identification of Facet Pair Orientations

    MATERIALS TRANSACTIONS · 2020-03-12

    Yoyo Hinuma, Takashi Kamachi, Nobutsugu Hamamoto

    Read original paper ↗ ·

  7. Theoretical exploration of mixed-anion antiperovskite semiconductors M3XN(M=Mg,Ca,Sr,Ba;X=P,As,Sb,Bi)

    Physical Review Materials · 2020-04-13

    Yasuhide Mochizuki, Ha‐Jun Sung, Akira Takahashi, Yu Kumagai, Fumiyasu Oba

    Read original paper ↗ ·

  8. Surface reconstruction and band alignment of nonmetallic A(II)B(IV)O3 perovskites

    Physical Review Materials · 2020-04-30

    Ha‐Jun Sung, Yasuhide Mochizuki, Fumiyasu Oba

    Read original paper ↗ ·

  9. Algorithm for Automatic Detection of Surface Atoms

    Transactions of the Materials Research Society of Japan · 2020-07-31

    Yoyo Hinuma, Takashi Kamachi, Nobutsugu Hamamoto

    Read original paper ↗ ·

  10. Electronic properties of the Sn1−xPbxO alloy and band alignment of the SnO/PbO system: a DFT study

    Scientific Reports · 2020-10-08

    Nikolaos Kelaidis, Sofia Bousiadi, Matthew Zervos, Alexander Chroneos, Nektarios N. Lathiotakis

    Read original paper ↗ ·

  11. Machine learning models for predicting the dielectric constants of oxides based on high-throughput first-principles calculations

    Physical Review Materials · 2020-10-09

    Akira Takahashi, Yu Kumagai, Jun Miyamoto, Yasuhide Mochizuki, Fumiyasu Oba

    Read original paper ↗ ·

  12. Extension of the Linear Response Function of Electron Density to a Plane-wave Basis and the First Application to Periodic Surface Systems

    Chemistry Letters · 2021-07-14

    Tomohiro Maruyama, Jinta Ohnari, Kohei Tada, Yoyo Hinuma, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

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  13. Point defects in p -type transparent conductive CuMO2 ( M=Al , Ga, In) from first principles

    Physical Review Materials · 2021-10-08

    Tomoya Gake, Yu Kumagai, Akira Takahashi, Fumiyasu Oba

    Read original paper ↗ ·

  14. Discovering Low-Electron-Affinity Semiconductors for Junction Partners of Photovoltaic BaSi2 by Database Screening and First Principles Calculations

    The Journal of Physical Chemistry C · 2021-10-21

    Kosuke O. Hara

    Read original paper ↗ ·

  15. A simplified methodology for the modeling of interfaces of elementary metals

    AIP Advances · 2021-11-01

    Yoyo Hinuma, Ichigaku Takigawa, Masanori Kohyama, Shingo Tanaka

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  16. Recommendation of interstitial hydrogen positions in metal oxides

    Computational Materials Science · 2021-12-17

    Naoki Tsunoda, Yu Kumagai, Fumiyasu Oba

    Read original paper ↗ ·

  17. Insights into oxygen vacancies from high-throughput first-principles calculations

    Physical Review Materials · 2021-12-27

    Yu Kumagai, Naoki Tsunoda, Akira Takahashi, Fumiyasu Oba

    Read original paper ↗ ·

  18. Defect formation and carrier compensation in layered oxychalcogenide La 2 CdO 2 Se 2 : an insight from first principles

    Journal of Materials Chemistry C · 2022-01-01

    Tomoya Gake, Yu Kumagai, Akira Takahashi, Hidenori Hiramatsu, Fumiyasu Oba

    Read original paper ↗ ·

  19. Recent Advances in Density Functional Theory (DFT) and Informatics Studies on Metal Oxide Surfaces

    Springer eBooks · 2022-01-01

    Takashi Kamachi, Yoyo Hinuma, Nobutsugu Hamamoto

    Read original paper ↗ ·

  20. Defect levels of 3dn transition-metal series in wide-gap oxide and fluoride insulators: A first-principles study

    Physical review. B./Physical review. B · 2022-08-03

    Weiguo Jing, Mingzhe Liu, Xiantao Wei, Chong‐Geng Ma, Min Yu Yin, Chang‐Kui Duan

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  21. Designing limiting-efficiency BaSi 2 solar cells by device simulation and computational material screening

    Solar Energy · 2022-09-18

    Kosuke O. Hara

    Read original paper ↗ ·

  22. Recent Progress and Trends in X-ray-Induced Photodynamic Therapy with Low Radiation Doses

    ACS Nano · 2022-11-15

    Liangrui He, Xujiang Yu, Wanwan Li

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  23. Chemical Trends of Surface Reconstruction and Band Positions of Nonmetallic Perovskite Oxides from First Principles

    Chemistry of Materials · 2023-02-21

    Yasuhide Mochizuki, Ha‐Jun Sung, Tomoya Gake, Fumiyasu Oba

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  24. Investigation of the Interaction Between Au and Brookite TiO2 Using Transmission Electron Microscopy and Density Functional Theory

    Bulletin of the Chemical Society of Japan · 2023-03-17

    Kohei Tada, Yoyo Hinuma, Satoshi Ichikawa, Shingo Tanaka

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  25. Computational design and exploration of nitride and oxide semiconductors

    Journal of the Ceramic Society of Japan · 2023-07-31

    Fumiyasu Oba

    Read original paper ↗ ·

  26. Prediction of Stable Surfaces of Metal Oxides through the Unsaturated Coordination Index

    ACS Omega · 2023-08-01

    Shunsaku Yasumura, Takashi Kamachi, Takashi Toyao, Ken‐ichi Shimizu, Yoyo Hinuma

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  27. Capabilities of a Crystal Model Processing Software Using Crystallographic Approaches

    Journal of Computer Chemistry Japan · 2024-01-01

    Yoyo Hinuma

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  28. Bandgap engineering of spinel-structured oxide semiconductor alloys

    Journal of Physics D Applied Physics · 2024-03-20

    Yuichi Ota, Kentaro Kaneko, Takeyoshi Onuma, Shizυo Fujita

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  29. Ammonia Synthesis over Ruthenium Supported on Metastable Perovskite Oxyhydrides Ba RE O 2 H ( RE = Y, Sc) Prepared by Mechanochemical Method

    Advanced Energy Materials · 2024-08-03

    S. SATO, Masayoshi Miyazaki, Satoru Matsuishi, Hideo Hosono, Masaaki Kitano

    Read original paper ↗ ·

  30. Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment

    Science and Technology of Advanced Materials · 2024-11-04

    Fumiyasu Oba, Takayuki Nagai, Ryoji Katsube, Yasuhide Mochizuki, Masatake Tsuji, Guillaume Deffrennes, Kota Hanzawa, Akitoshi Nakano, Akira Takahashi, Kei Terayama, Ryo Tamura, Hidenori Hiramatsu, Yoshitaro Nose, Hiroki Taniguchi

    Read original paper ↗ ·

  31. Mechanochemical preparation of perovskite-type oxyhydrides BaLnO 2 H (Ln = Tb–Lu) and their catalytic activity for ammonia synthesis

    Dalton Transactions · 2025-01-01

    S. SATO, Masayoshi Miyazaki, Hideo Hosono, Masaaki Kitano

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  32. Surface reconstruction and band alignment of non-metallic spinel oxides from first principles

    Acta Materialia · 2025-04-10

    Tianwei Wang, Nobuya Sato, Fumiyasu Oba

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  33. Physics-Based Factorized Machine Learning for Predicting Ionic Dielectric Tensors

    Physical Review X · 2026-02-25

    Atsushi Takigawa, Shin Kiyohara, Yu Kumagai

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  34. Research progress for Pd-based catalysts in CO2 thermal catalytic hydrogenation to formic acid

    Chinese Journal of Chemical Engineering · 2026-04-01

    Jiawei Ji, Luca Artiglia, Yuanhan Chen, Xiaoqiu Shi, Qiang Yu

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  35. Theoretical Insights into the Oxygen Evolution Reaction Activity of Monoclinic, Orthorhombic, and Tetragonal Iridium Dioxide Polymorphs

    Langmuir · 2026-06-09

    Yingkai Wu, Neha Thakur, Mukesh Kumar, Toshiyuki Matsunaga, Yoshiharu Uchimoto, Yuta Tsuji

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  36. MgO and SrO Coalloyed NiO for Enhancing Hole Extraction in Perovskite Solar Cells: A First-Principles Study

    The Journal of Physical Chemistry C · 2026-07-28

    Xingding Li, Xin-Gao Gong, Ji‐Hui Yang

    Read original paper ↗ ·
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