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Work: First-principles prediction of the ground-state crystal structure of double-perovskite halides Cs2AgCrX6 (X = Cl, Br, and I)

  1. Impact of halogens modifications on physical characteristics of lead-free hybrid double perovskites compounds Cs2YCuX6 (X=Cl, Br, and I) for energy storage applications: First principles investigations

    Abrar Nazir, Ejaz Ahmad Khera, Khaled Althubeiti +4

    ArticlePerovskite Materials and ApplicationsChemical Physics202411 citations
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  2. Computational investigation of novel Cs2BSbF6 (B = Ti, In): A promising material for optoelectronic and thermoelectric applications

    Salman Ahmed, Ali B.M. Ali, Ghalib ul Islam +6

    ArticleInorganic Fluorides and Related CompoundsJournal of Physics and Chemistry of Solids20252 citations
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  3. Structural, electronic, mechanical, optical and thermoelectric properties of double perovskites A2CuAlCl6 (A=Cs, Rb, K) with direct bandgap using DFT study

    Tasawer Shahzad Ahmad, Nimra Ehsan, S. M. Sohail Gilani +9

    ArticlePerovskite Materials and ApplicationsMaterials Chemistry and Physics20251 citations
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  4. Insight of thermodynamic properties by the substitution of alkali metal ions in X2InGaCl6 (X = K, Rb, Cs) perovskites: DFT calculation and AIMD simulation

    Asghar Hussain, Ijaz Hussain, Muhammad Khuram Shahzad +7

    ArticlePerovskite Materials and ApplicationsThe Journal of Chemical Thermodynamics20261 citations
    ABI