Effects of metals (X = Be, Mg, Ca) encapsulation on the structural, electronic, phonon, and hydrogen storage properties of KXCl3 halide perovskites: Perspective from density functional theory
Idongesit J. Mbonu, Hitler Louis, Udochukwu G. Chukwu, Ernest C. Agwamba, Suresh Ghotekar, Adedapo S. Adeyinka
Topics & Concepts
Density functional theoryHalideBand gapDielectricPerovskite (structure)Hydrogen storageGravimetric analysisPhononMaterials scienceChemistryComputational chemistryHydrogenInorganic chemistryCondensed matter physicsOptoelectronicsCrystallographyPhysicsOrganic chemistryPerovskite Materials and ApplicationsSolid-state spectroscopy and crystallographyThermal Expansion and Ionic Conductivity