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Ish: 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

    MaqolaPerovskite Materials and ApplicationsChemical Physics202413 iqtibos
    ABI

  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

    MaqolaInorganic Fluorides and Related CompoundsJournal of Physics and Chemistry of Solids20253 iqtibos
    ABI

  3. 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

    MaqolaPerovskite Materials and ApplicationsThe Journal of Chemical Thermodynamics20262 iqtibos
    ABI

  4. 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

    MaqolaPerovskite Materials and ApplicationsMaterials Chemistry and Physics20251 iqtibos
    ABI

  5. Halogen-engineered bandgap modulation in lead-free Li2TlGaZ6 (Z = Cl, I) double perovskites for advanced optoelectronics: A first-principles study

    D. N. Shukla, Aparna Dixit, Preeti Kumari +6

    Maqola20260 iqtibos
    ABI