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First-principles calculations to investigate structural, elastic, phonon, electronic, and optical properties of BaXH3 (X=Tc, Ta, and Mo) perovskite-type hydrides for hydrogen storage applications

A. Lemziouka, A. Azdad, H. Lemziouka, A. Boutahar, Abdellah Tahiri, Lamiae Mrharrab

2025Journal of Power Sources25 citationsDOI

Topics & Concepts

Perovskite (structure)PhononHydrogen storageMaterials scienceCondensed matter physicsHydrogenElectronic structureCrystallographyChemistryPhysicsQuantum mechanicsHydrogen Storage and MaterialsNuclear Materials and PropertiesInorganic Chemistry and Materials
First-principles calculations to investigate structural, elastic, phonon, electronic, and optical properties of BaXH3 (X=Tc, Ta, and Mo) perovskite-type hydrides for hydrogen storage applications | Litcius