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RESEARCH PAPER · Chemistry of Materials · 2023

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

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

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Chemical Trends of Surface Reconstruction and Band Positions of Nonmetallic Perovskite Oxides from First PrinciplesOriginalComputational design and exploration of nitride and oxide semiconductors3Temperature effect on surface structure of single crystal SrLaAlO4(001)1Te/Po Doped Srtio3 (100) Surface for Photocatalytic Overall Water Splitting to Produce Hydrogen0Mn Additive Improves Zr Grain Boundary Diffusion for Sintering of a Y-Doped BaZrO3 Proton Conductor21Band Alignment of Oxides by Learnable Structural-Descriptor-Aided Neural Network and Transfer Learning19First-principles study on the Te/Po doped SrTiO3 (100) surface for photocatalytic overall water splitting to produce hydrogen2Full prediction of band potentials in semiconductor materials11Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment2Surface reconstruction and band alignment of non-metallic spinel oxides from first principles0Dielectric and third-order nonlinear optical properties of high-entropy perovskite oxides (La0.2Ba0.2Sr0.2Ca0.2Bi0.2)(Ti1-xSnx)O3 (x = 0∼0.5)3Instability of A B O 3 perovskite surfaces induced by vacancy formation ( A = Ca , Sr , Ba ; B = Ti , Zr , Sn )4Large third-order nonlinear optical susceptibility in high-entropy perovskite oxide thin films prepared by pulsed-laser deposition1Control of Facet Preference and Stability with Halogen Passivation of CsPbBr3 Perovskite5Preparation and Antiviral Activity of La 2 CuO 4 and Y 2 Cu 2 O 5 with Mechanistic Insights from First-Principles1Charge transition levels of Ti dopants in oxides: A dielectric-dependent hybrid DFT study1Stoichiometry-Controlled Surface Reconstructions in Epitaxial ABO3 Perovskites for Sustainable Energy Applications3高熵钙钛矿氧化物薄膜的非线性光学效应0The Mechanical Behaviors in Oxides: Beyond Brittleness7The effect of structural defects on the optical and dielectric properties of Pby(ZrxTi1-x)O3 piezoelectric compounds prepared by hydrothermal-autoclave method0

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19 direct citing papers saved.

  1. Computational design and exploration of nitride and oxide semiconductors

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

    Fumiyasu Oba

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  2. Temperature effect on surface structure of single crystal SrLaAlO4(001)

    APL Materials · 2023-11-01

    Philip J. Mousley, Chris Nicklin, Stevin S. Pramana, C. van den Bosch, Mary P. Ryan, Stephen J. Skinner

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  3. Te/Po Doped Srtio3 (100) Surface for Photocatalytic Overall Water Splitting to Produce Hydrogen

    SSRN Electronic Journal · 2024-01-01

    Fei Wang, Chuan‐Lu Yang, Xiaohu Li, Yuliang Liu, Wenkai Zhao

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  4. Mn Additive Improves Zr Grain Boundary Diffusion for Sintering of a Y-Doped BaZrO3 Proton Conductor

    ACS Applied Materials & Interfaces · 2024-02-22

    Su Jeong Heo, Steven P. Harvey, Andrew G. Norman, Muhammad Anisur Rahman, Prabhakar Singh, Andriy Zakutayev

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  5. Band Alignment of Oxides by Learnable Structural-Descriptor-Aided Neural Network and Transfer Learning

    Journal of the American Chemical Society · 2024-03-28

    Shin Kiyohara, Yoyo Hinuma, Fumiyasu Oba

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  6. First-principles study on the Te/Po doped SrTiO3 (100) surface for photocatalytic overall water splitting to produce hydrogen

    Surfaces and Interfaces · 2024-06-17

    Fei Wang, Chuan‐Lu Yang, Xiaohu Li, Yuliang Liu, Wenkai Zhao

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  7. Full prediction of band potentials in semiconductor materials

    Materials Today Physics · 2024-07-23

    Yousof Haghshenas, Wei Ping Wong, Vidhyasaharan Sethu, Rose Amal, Priyank V. Kumar, Wey Yang Teoh

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  8. 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

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  9. 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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  10. Dielectric and third-order nonlinear optical properties of high-entropy perovskite oxides (La0.2Ba0.2Sr0.2Ca0.2Bi0.2)(Ti1-xSnx)O3 (x = 0∼0.5)

    Ceramics International · 2025-04-28

    Wu Xiaoyu, Wei Li, Ziheng Huang, Depeng Wang, Weitian Wang, Weitian Wang

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  11. Instability of A B O 3 perovskite surfaces induced by vacancy formation ( A = Ca , Sr , Ba ; B = Ti , Zr , Sn )

    Physical review. B./Physical review. B · 2025-06-04

    Ned Thaddeus Taylor, Michael Thomas Morgan, Steven Paul Hepplestone

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  12. Large third-order nonlinear optical susceptibility in high-entropy perovskite oxide thin films prepared by pulsed-laser deposition

    Applied Optics · 2025-06-30

    Wu Xiaoyu, Wei Li, Ziheng Huang, Depeng Wang, Weitian Wang

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  13. Control of Facet Preference and Stability with Halogen Passivation of CsPbBr3 Perovskite

    ACS Applied Materials & Interfaces · 2025-09-12

    Xiangyue Cui, Hejin Yan, Hongfei Chen, Xing Liu, Yongqing Cai

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  14. Preparation and Antiviral Activity of La 2 CuO 4 and Y 2 Cu 2 O 5 with Mechanistic Insights from First-Principles

    ACS Applied Materials & Interfaces · 2025-10-21

    Ryuju Kiribayashi, Kayano Sunada, Toshihiro Isobe, Keiichi Kobayashi, Takeshi Nagai, Hitoshi Ishiguro, Yasuhide Mochizuki, Akira Nakajima

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  15. Charge transition levels of Ti dopants in oxides: A dielectric-dependent hybrid DFT study

    Physical Review Materials · 2025-12-01

    Qianshan Quan, Longbing Shang, Chang-Kui Duan

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  16. Stoichiometry-Controlled Surface Reconstructions in Epitaxial ABO3 Perovskites for Sustainable Energy Applications

    Crystals · 2026-01-01

    Habib Rostaghi Chalaki, Ebenezer Seesi, Gene Jaehyoung Yang, Mohammad El Loubani, Dongkyu Lee

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  17. 高熵钙钛矿氧化物薄膜的非线性光学效应

    Acta Optica Sinica · 2026-01-01

    李伟 Li Wei, 吴晓钰 Wu Xiaoyu, 黄紫衡 Huang Ziheng, 王德鹏 Wang Depeng, 王伟田 Wang Weitian

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  18. The Mechanical Behaviors in Oxides: Beyond Brittleness

    Advanced Materials · 2026-01-04

    Zhengwei Tao, Pengfei Zheng, Guohua Dong, Ming Liu

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  19. The effect of structural defects on the optical and dielectric properties of Pby(ZrxTi1-x)O3 piezoelectric compounds prepared by hydrothermal-autoclave method

    Results in Optics · 2026-02-01

    Mohammad Hossein Doust, M. M. Bagheri–Mohagheghi

    Read original paper ↗ ·
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