Tailoring the structural, elastic, electronic, and optical properties of Cs2ScCuX6 (X = Cl and F) double perovskite compounds via density functional theory (DFT)
Gohar Ayub, Nasir Rahman, Mudasser Husain, Mohammad Sohail, Rajwali Khan, Nourreddine Sfina, Muawya Elhadi, Ahmed Azzouz‐Rached, Afraa Alotaibi
Topics & Concepts
Optical conductivitySemiconductorRefractive indexMolar absorptivityDensity functional theoryMaterials sciencePerovskite (structure)Band gapAttenuation coefficientOptoelectronicsAnisotropyElectronic structureElectronic band structureDirect and indirect band gapsCondensed matter physicsChemistryOpticsComputational chemistryCrystallographyPhysicsPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesSolid-state spectroscopy and crystallography