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, Salhah Hamed Alrefaee, Abhinav Kumar, Mukhlisa Soliyeva, Anvar Nurmuhammedov, Rawaa M. Mohammed, Vineet Tirth, Ali Algahtani, Noureddine Elboughdiri
Topics & Concepts
MagnetismPerovskite (structure)MetallicityHydrogen storageMaterials scienceHydrogenDensity functional theoryCrystallographyCondensed matter physicsChemistryPhysicsComputational chemistryAstrophysicsOrganic chemistryStarsPerovskite Materials and ApplicationsThermal Expansion and Ionic ConductivityAdvanced Thermoelectric Materials and Devices