Theoretical insight of stabilities and optoelectronic properties of double perovskite Cs2CuIrF6: Ab-initio calculations
M. Caid, Y. Rached, D. Rached, H. Rached
Topics & Concepts
WIEN2kCASTEPDensity functional theoryMaterials scienceAb initioElectronic structureBand gapAb initio quantum chemistry methodsLocal-density approximationComputational chemistryCondensed matter physicsOptoelectronicsChemistryPhysicsMoleculeOrganic chemistryPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity