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RESEARCH PAPER · Journal of Materials Chemistry A · 2021

A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites

Hai‐Chen Wang, Jonathan Schmidt, Silvana Botti, Miguel A. L. Marques

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A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskitesOriginalPerovskite oxynitrides as tunable materials for electrocatalytic nitrogen reduction to ammonia11Structure, Magnetism, and Thermal Stability of La2NiO2.5F3: A Ruddlesden–Popper Oxyfluoride Crystallizing in Space Group P42/nnm24Stable polar oxynitrides through epitaxial strain4Liberating photocarriers in mesoporous single-crystalline SrTaO2N for efficient solar water splitting38Crystal graph attention networks for the prediction of stable materials153Methodological Approach to the High-Pressure Synthesis of Nonmagnetic Li2B4+B′6+O6 Oxides19CeTaN 3 and CeNbN 3 : Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps36Automated Bonding Analysis with Crystal Orbital Hamilton Populations64Rapid kinetic evaluation of inorganic-perovskite-catalysed redox conversion of p-nitrophenol and morin aided by an opentrons robotic system5Synthesis and structural characterization of a novel perovskite oxyfluoride BaY0.5Zr0.5O2.5F0.51Superconductivity in antiperovskites44Computation-accelerated discovery of the K2NiF4-type oxyhydrides combing density functional theory and machine learning approach1Antiferromagnetism and Structure of Sr1−xBaxFeO2F Oxyfluoride Perovskites2Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials109Thermodynamic Stability and Anion Ordering of Perovskite Oxynitrides27Oxynitride, Oxyfluoride, and Nitrofluoride Perovskites: Theoretical Evaluation of Photon Absorption Properties for Solar Water Splitting12Unleashing the Potential of Strain-Engineered Ferroelectric Oxynitrides for Optimal Photovoltaic Performance2Improving Machine-Learning Models in Materials Science Through Large Datasets6K 3 Mo 2 O 5.6 F 3.4 and K 3 V 2 O 3.3 F 5.7 – exploring transition metal cation valence and anion distribution in oxyfluorides0Landscape of Thermodynamic Stabilities of A2BB′O6 Compounds15Data-Driven High-Throughput Screening and Experimental Realization of Ag2B(IV)B′(VI)O6 under Negative Chemical-Pressure1Improving machine-learning models in materials science through large datasets115Accelerating the identification of stable configurations in mixed-anion perovskite materials0Structure prediction of mixed-anion perovskites: systematic approach integrating octahedral tilting and anion ordering1Wide-ranging predictions of new stable compounds powered by recommendation engines12Mixed-anion materials as an emerging material platform for photocatalysis2Probing the Charge Density and Physical Properties of Perovskite‐Derived Alkaline Oxy‐Fluoride Compounds for Supercapacitor Applications2High throughput DFT screening of ABO 2 N perovskite oxynitrides: identifying new candidates for visible-light water splitting0Strain-Modulated Tuning of Rashba Signature and Catalytic Activity on Oxynitride Surface: Facet Matters1Revealing the Multifunctionality of Quaternary Oxyfluorides ( X ScO 2 F, X = Ba, Sr, Ca, and Ra) Through First‐Principles for Future‐Ready Flexible Photovoltaics2Semiconducting and optical characteristics of KScO₂F, RbScO₂F and CsScO₂F for photovoltaic applications1

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  1. Perovskite oxynitrides as tunable materials for electrocatalytic nitrogen reduction to ammonia

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  2. Structure, Magnetism, and Thermal Stability of La2NiO2.5F3: A Ruddlesden–Popper Oxyfluoride Crystallizing in Space Group P42/nnm

    Inorganic Chemistry · 2021-08-17

    Jonas Jacobs, Miguel A. L. Marques, Hai‐Chen Wang, Emil Dieterich, Stefan G. Ebbinghaus

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  3. Stable polar oxynitrides through epitaxial strain

    Physical Review Materials · 2021-11-15

    Li Zhu, Hiroyuki Takenaka, R. E. Cohen

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  4. Liberating photocarriers in mesoporous single-crystalline SrTaO2N for efficient solar water splitting

    Applied Catalysis B: Environmental · 2021-11-17

    Lin Yang, Qingyang Fu, Lina Wang, Jinxing Yu, Xiaoxiang Xu

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  5. Crystal graph attention networks for the prediction of stable materials

    Science Advances · 2021-12-03

    Jonathan Schmidt, Love Pettersson, Claudio Verdozzi, Silvana Botti, Miguel A. L. Marques

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  6. Methodological Approach to the High-Pressure Synthesis of Nonmagnetic Li2B4+B′6+O6 Oxides

    Chemistry of Materials · 2021-12-20

    Mei-Huan Zhao, Chuanhui Zhu, Zhongxiong Sun, Tao Xia, Yifeng Han, Yijie Zeng, Ziyan Gao, Ya-Ping Gong, Xueyun Wang, Jiawang Hong, Wei‐Xiong Zhang, Yonggang Wang, Dao‐Xin Yao, Man‐Rong Li

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  7. CeTaN 3 and CeNbN 3 : Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps

    Chemistry of Materials · 2022-02-23

    Viet-Anh Ha, Hyungjun Lee, Feliciano Giustino

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  8. Automated Bonding Analysis with Crystal Orbital Hamilton Populations

    ChemPlusChem · 2022-06-07

    Janine George, Guido Petretto, Aakash Ashok Naik, Marco Esters, Adam Jackson, Ryky Nelson, Richard Dronskowski, Gian‐Marco Rignanese, Geoffroy Hautier

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  9. Rapid kinetic evaluation of inorganic-perovskite-catalysed redox conversion of p-nitrophenol and morin aided by an opentrons robotic system

    Journal of Materials Science · 2022-06-26

    Tafadzwa Precious Mabate, Kariska Potgieter, Pule Petrus Molokoane, Reinout Meijboom, Ndzondelelo Bingwa

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  10. Synthesis and structural characterization of a novel perovskite oxyfluoride BaY0.5Zr0.5O2.5F0.5

    Ceramics International · 2022-07-08

    Yin Zhang, Yuchen Yang, Xiao Hou, Feihai Yu, Qisheng Feng, Baohua Duan, Xionggang Lu, Rongbin Li, Guangyao Chen, Chonghe Li

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  11. Superconductivity in antiperovskites

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    Noah Hoffmann, Tiago F. T. Cerqueira, Jonathan Schmidt, Miguel A. L. Marques

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  12. Computation-accelerated discovery of the K2NiF4-type oxyhydrides combing density functional theory and machine learning approach

    Frontiers in Chemistry · 2022-08-26

    Qiang Bai, Yunrui Duan, Jie Lian, Xiaomin Wang

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  13. Antiferromagnetism and Structure of Sr1−xBaxFeO2F Oxyfluoride Perovskites

    Magnetochemistry · 2023-03-07

    Crisanto A. García-Ramos, K. Krezhov, María Teresa Fernández-Díaz, J. A. Alonso

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  14. Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials

    Advanced Materials · 2023-03-22

    Jonathan Schmidt, Noah Hoffmann, Hai‐Chen Wang, Pedro Borlido, Pedro J. M. A. Carriço, Tiago F. T. Cerqueira, Silvana Botti, Miguel A. L. Marques

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  15. Thermodynamic Stability and Anion Ordering of Perovskite Oxynitrides

    Chemistry of Materials · 2023-07-19

    Samuel D. Young, Jiadong Chen, Wenhao Q. Sun, Bryan R. Goldsmith, Ghanshyam Pilania

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  16. Oxynitride, Oxyfluoride, and Nitrofluoride Perovskites: Theoretical Evaluation of Photon Absorption Properties for Solar Water Splitting

    The Journal of Physical Chemistry C · 2023-07-20

    Manjari Jain, Deepika Gill, Sanchi Monga, Saswata Bhattacharya

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  17. Unleashing the Potential of Strain-Engineered Ferroelectric Oxynitrides for Optimal Photovoltaic Performance

    The Journal of Physical Chemistry C · 2023-07-28

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  18. Improving Machine-Learning Models in Materials Science Through Large Datasets

    SSRN Electronic Journal · 2024-01-01

    Jonathan Schmidt, Tiago F. T. Cerqueira, Aldo Humberto Romero, Antoine Loew, Fabian Jäger, Haichen Wang, Silvana Botti, Miguel A. L. Marques

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  19. K 3 Mo 2 O 5.6 F 3.4 and K 3 V 2 O 3.3 F 5.7 – exploring transition metal cation valence and anion distribution in oxyfluorides

    Dalton Transactions · 2024-01-01

    Fabian Zimmerhofer, Eric Wolf, Baris Öcal, Selina Olthof, Maximilian Kai Reimann, Rainer Pöttgen, Hubert Huppertz

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  20. Landscape of Thermodynamic Stabilities of A2BB′O6 Compounds

    Chemistry of Materials · 2024-06-28

    Yateng Wang, Bianca Baldassarri, Jiahong Shen, Jiangang He, Chris M. Wolverton

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  21. Data-Driven High-Throughput Screening and Experimental Realization of Ag2B(IV)B′(VI)O6 under Negative Chemical-Pressure

    Chemistry of Materials · 2024-07-09

    Zhongxiong Sun, Jinjin Yang, Yifeng Han, Man‐Rong Li

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  22. Improving machine-learning models in materials science through large datasets

    Materials Today Physics · 2024-09-25

    Jonathan Schmidt, Tiago F. T. Cerqueira, Aldo Humberto Romero, Antoine Loew, Fabian Jäger, Hai‐Chen Wang, Silvana Botti, Miguel A. L. Marques

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  23. Accelerating the identification of stable configurations in mixed-anion perovskite materials

    Computational Materials Science · 2024-12-02

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  24. Structure prediction of mixed-anion perovskites: systematic approach integrating octahedral tilting and anion ordering

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  25. Wide-ranging predictions of new stable compounds powered by recommendation engines

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  26. Mixed-anion materials as an emerging material platform for photocatalysis

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  27. Probing the Charge Density and Physical Properties of Perovskite‐Derived Alkaline Oxy‐Fluoride Compounds for Supercapacitor Applications

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  28. High throughput DFT screening of ABO 2 N perovskite oxynitrides: identifying new candidates for visible-light water splitting

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  29. Strain-Modulated Tuning of Rashba Signature and Catalytic Activity on Oxynitride Surface: Facet Matters

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  30. Revealing the Multifunctionality of Quaternary Oxyfluorides ( X ScO 2 F, X = Ba, Sr, Ca, and Ra) Through First‐Principles for Future‐Ready Flexible Photovoltaics

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  31. Semiconducting and optical characteristics of KScO₂F, RbScO₂F and CsScO₂F for photovoltaic applications

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