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RESEARCH PAPER · The Journal of Physical Chemistry C · 2024

Computational Insights into Dion–Jacobson Type Oxide Ion Conductors

Bettina Schwaighofer, Miguel Angel Gonzalez, Ivana Radosavljević Evans

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Computational Insights into Dion–Jacobson Type Oxide Ion ConductorsOriginalPbbio2cl: A Sillén Type Oxychloride as Triple Ionic-Electronic Mixed Conductor0Oxide Ion Dynamics and Structure–Property Relationships in A3OhTd2O7.5 Ionic Conductors (A = Ba, Sr; Oh = Y; Td = Ga, Zn)4A DFT analysis on the electronic, mechanical, optical, elastic, structural and thermodynamic properties of XBiNb2O7 (X = Cs, Rb, K and Na) for photovoltaic applications24Theoretical Evaluation of Multifunctional Properties of Thermodynamically Stable Dion Jacobson Family Members LiBiNb 2 O 7 and FrBiNb 2 O 7 for Optoelectronic Devices1Investigation of Cu-doped multi-cation perovskite oxides for high-temperature water splitting: a combined experimental and theoretical study0Theoretical multifunctional investigations for CsXNb2O7 (X = La, Lu, In and Ga) for next-generation optical devices under visible and UV radiations4Extending automated potential development workflow for legacy DFT reuse: Application to Bi-based oxides0Tailored Synthesis and Band-Structure Modulation in Nitrogen-Doped Perovskite Oxide Nanosheets2Graph-theoretic visualization of ion conduction pathways: Concepts and a tutorial0

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  1. Pbbio2cl: A Sillén Type Oxychloride as Triple Ionic-Electronic Mixed Conductor

    SSRN Electronic Journal · 2025-01-01

    Tatsumi Ishihara, Maksymilian Kluczny, Motonori Watanabe, Miki Inada

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  2. Oxide Ion Dynamics and Structure–Property Relationships in A3OhTd2O7.5 Ionic Conductors (A = Ba, Sr; Oh = Y; Td = Ga, Zn)

    Chemistry of Materials · 2025-04-16

    Oliver J. Wagstaff, Maxim Avdeev, Stewart J. Clark, John S. O. Evans, Ivana Radosavljević Evans

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  3. A DFT analysis on the electronic, mechanical, optical, elastic, structural and thermodynamic properties of XBiNb2O7 (X = Cs, Rb, K and Na) for photovoltaic applications

    Computational Condensed Matter · 2025-05-13

    Nawishta Jabeen, Seemab Zafar, Ahmad Hussain, Abdulqadir Ismail Abdullah, Abhinav Kumar, Hasnat Ahmad

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  4. Theoretical Evaluation of Multifunctional Properties of Thermodynamically Stable Dion Jacobson Family Members LiBiNb 2 O 7 and FrBiNb 2 O 7 for Optoelectronic Devices

    Crystal Research and Technology · 2025-10-13

    Nawishta Jabeen, Seemab Zafar, Ahmad Hussain, Ahmed M. Fallatah

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  5. Investigation of Cu-doped multi-cation perovskite oxides for high-temperature water splitting: a combined experimental and theoretical study

    Journal of Materials Chemistry A · 2026-01-01

    Macmillan Chanda, Abdelali El Omrani, Younes Ait Bella, Houda Karibe, Abdessamad Faik, Hanane Ait Ousaleh

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  6. Theoretical multifunctional investigations for CsXNb2O7 (X = La, Lu, In and Ga) for next-generation optical devices under visible and UV radiations

    Radiation Physics and Chemistry · 2026-01-01

    Nawishta Jabeen, Seemab Zafar, Ahmad Hussain, Irfan Haider, Hamdy Khamees Thabet, Aseel Smerat

    Read original paper ↗ ·

  7. Extending automated potential development workflow for legacy DFT reuse: Application to Bi-based oxides

    Computer Physics Communications · 2026-02-26

    Andrew Ian Duff, Ivana Radosavljević Evans, M.A. González, Bettina Schwaighofer

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  8. Tailored Synthesis and Band-Structure Modulation in Nitrogen-Doped Perovskite Oxide Nanosheets

    Inorganic Chemistry · 2026-05-01

    Makoto KOBAYASHI, Issei Oyabu, Hikaru Sugimoto, Eisuke Yamamoto, Minoru Osada

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  9. Graph-theoretic visualization of ion conduction pathways: Concepts and a tutorial

    MRS Bulletin · 2026-06-16

    Konrad Sebastian Gomez-Haibach, Duong Van Nguyen, Melissa Sanseverino, Maria Alexandra Gomez

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