Investigation of structural, electronic, elastic and optical properties of Ge-halide perovskites NaGeX3 (X = Cl, Br and I): A first-principles DFT study
Redi Kristian Pingak, Soukaina Bouhmaidi, Larbi Setti
Topics & Concepts
Density functional theoryPerovskite (structure)Band gapHalideBulk modulusMaterials scienceLattice constantDirect and indirect band gapsElectronic structureElastic modulusElectronic band structureComputational chemistryPhysical chemistryOptoelectronicsCrystallographyCondensed matter physicsChemistryInorganic chemistryOpticsDiffractionComposite materialPhysicsPerovskite Materials and ApplicationsSolid-state spectroscopy and crystallographyThermal Expansion and Ionic Conductivity