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RESEARCH PAPER · Dalton Transactions · 2023

Potassium-rich antiperovskites K 3 HTe and K 3 FTe and their structural relation to lithium and sodium counterparts

Koji Okada, Susumu Fujii, Cédric Tassel, Shenghan Gao, Hiroki Ubukata, Wenli Pan, Kentaro Yamamoto, Yoshiharu Uchimoto, Akihide Kuwabara, Hiroshi Kageyama

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Potassium-rich antiperovskites K 3 HTe and K 3 FTe and their structural relation to lithium and sodium counterpartsOriginalFirst-principles calculations of orthorhombic chalcogenide ABX3 (A = Ca, Sr, Ba; B = Ge, Sn; X = O, S, Se, Te) perovskites by cation and anion variation9Inorganic Solid‐State Electrolytes in Potassium Batteries: Advances, Challenges, and Future Prospects9Lattice Dynamics and Ionic Transport in Antiperovskites M 3 XCh (M = Li, Na; X = H, F; Ch = S, Se, Te): A First-Principles Study Incorporating Anharmonicity and Vacancy Effects3First-Principles Study of the Excitonic and Polaronic Effect of Hydride-Based Anti-perovskite Cu3HX (X = S, Se, Te)1Unlocking the structural, vibrational, electronic, optical and thermoelectric properties of K2X (X=S, Se, Te) monolayers via DFT and ML5Optoelectronic properties and stability of hydride antiperovskites X₃HS (X = Li, Na, K, Rb): First-principles insights for solid-state battery applications4Investigating a novel antiperovskite K3HTe via first principles study supported by machine learning2Electronic, structural, optical and thermoelectric properties of potassium chalcohalide antiperovskites from first-principles calculations and machine learning0Ab initio study of the K3FTe anti-perovskite using machine learning2Ionic Transport Predicting: A Machine Learning Dive into K 3 HCh (Ch: S, Se, and Te) for Next-Generation Solid State Batteries0First-principles study of physical properties of sodium-based metal hydrides NaXH6 (X= P, As, Sb) for hydrogen storage applications: A DFT study1

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  1. First-principles calculations of orthorhombic chalcogenide ABX3 (A = Ca, Sr, Ba; B = Ge, Sn; X = O, S, Se, Te) perovskites by cation and anion variation

    Inorganic Chemistry Communications · 2024-11-12

    Tian‐Yu Tang, Tianyu Tang, Yan-Lin Tang

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  2. Inorganic Solid‐State Electrolytes in Potassium Batteries: Advances, Challenges, and Future Prospects

    ChemElectroChem · 2025-02-14

    Titus N. Masese, Godwill Mbiti Kanyolo

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  3. Lattice Dynamics and Ionic Transport in Antiperovskites M 3 XCh (M = Li, Na; X = H, F; Ch = S, Se, Te): A First-Principles Study Incorporating Anharmonicity and Vacancy Effects

    The Journal of Physical Chemistry C · 2025-05-09

    Youngkyu Kim, Susumu Fujii, Wataru Sekimoto, Chanhyeok Kim, Thang Tran, Masato Yoshiya, Hiroshi Kageyama

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  4. First-Principles Study of the Excitonic and Polaronic Effect of Hydride-Based Anti-perovskite Cu3HX (X = S, Se, Te)

    Journal of Inorganic and Organometallic Polymers and Materials · 2025-05-16

    Hafiz Hamid Raza, Maha Naeem, Hafiz Irfan Ali, Abdullah M. Al‐Enizi, Amna Parveen, Sadaf Jamal Gilani

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  5. Unlocking the structural, vibrational, electronic, optical and thermoelectric properties of K2X (X=S, Se, Te) monolayers via DFT and ML

    Results in Engineering · 2025-06-20

    G. Sneha, R.D. Eithiraj

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  6. Optoelectronic properties and stability of hydride antiperovskites X₃HS (X = Li, Na, K, Rb): First-principles insights for solid-state battery applications

    Journal of Energy Storage · 2025-09-12

    Djillali Bensaid, Salem Hebri, Yahia Azzaz, Bendouma Doumi, Allel Mokaddem, Noureddine Moulay, Adlane Sayede

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  7. Investigating a novel antiperovskite K3HTe via first principles study supported by machine learning

    Computational Condensed Matter · 2025-12-12

    M. Swetha, R.J. Gadha, R.D. Eithiraj

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  8. Electronic, structural, optical and thermoelectric properties of potassium chalcohalide antiperovskites from first-principles calculations and machine learning

    Physical Chemistry Chemical Physics · 2026-01-01

    R.J. Gadha, R.D. Eithiraj

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  9. Ab initio study of the K3FTe anti-perovskite using machine learning

    Computational Condensed Matter · 2026-03-17

    R.J. Gadha, R.D. Eithiraj

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  10. Ionic Transport Predicting: A Machine Learning Dive into K 3 HCh (Ch: S, Se, and Te) for Next-Generation Solid State Batteries

    ACS Applied Energy Materials · 2026-03-31

    Bouchra Kaima Mechraoui, Rabie Arar, Mohamed Halit, Zoulikha Hebboul

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  11. First-principles study of physical properties of sodium-based metal hydrides NaXH6 (X= P, As, Sb) for hydrogen storage applications: A DFT study

    Journal of Molecular Graphics and Modelling · 2026-07-27

    Syed Noman Shah, G. Murtaza, Noura Dawas Alkhaldi, Amani Salah, Wajid Ali, Ahmad Ayyaz, Muhammad Faizan, M Waleed Ahmad Khan

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