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Work: A DFT study of structural, electronic, mechanical, phonon, thermodynamic, and H2 storage properties of lead-free perovskite hydride MgXH3(X=Cr, Fe, Mn)

  1. Theoretical prediction of perovskite ARH3 (A = K, Li, Rb; R Ca, Sr) hydride materials for hydrogen storage applications: A DFT investigation

    Yi Song, Muhammad Khuram Shahzad, Shoukat Hussain +7

    ArticleHydrogen Storage and MaterialsInternational Journal of Hydrogen Energy20241 citations
    ABI

  2. Exploring the structural, electronic, mechanical, magnetic and optical properties of Cs-based hydride-perovskites CsXH3 (X = Cr, Mn) for hydrogen storage application

    Ali Algahtani, Maryam Liaqat, Amina +10

    ArticleHydrogen Storage and MaterialsInorganic Chemistry Communications20241 citations
    ABI

  3. Elucidating the multifunctional properties of double perovskite hydrides X2MnTlH6 (X = Na, K): A DFT study of half-metallicity, magnetism, hydrogen storage, and optical properties

    Muawya Elhadi, Kakul Husain, Abid Zaman +8

    ArticlePerovskite Materials and ApplicationsInorganic Chemistry Communications20250 citations
    ABI

  4. Computational quantum hydrogen storage properties of novel double perovskite Na2BeCdH6 hydrides: Structural, elastic, electronics, mechanical, and thermodynamics frontiers of comprehensive DFT study

    Muhammad Khuram Shahzad, Shoukat Hussain, Ghulam Abbas Ashraf +6

    ArticleHydrogen Storage and MaterialsMaterials Today Communications20250 citations
    ABI