Density functional theory screening of some fundamental physical properties of Cs2InSbCl6 and Cs2InBiCl6 double perovskites
S. Alnujaim, A. Bouhemadou, M. Chegaar, A. Guechi, S. Bin‐Omran, R. Khenata, Y. Al‐Douri, Wenjiang Yang, Haojie Lü
Topics & Concepts
Density functional theoryMaterials sciencePlane waveAb initioAnisotropyCondensed matter physicsBand gapAtomic orbitalSemiconductorElectronic band structureAb initio quantum chemistry methodsStructural stabilityComputational chemistryChemistryPhysicsOptoelectronicsQuantum mechanicsMoleculeStructural engineeringElectronEngineeringPerovskite Materials and ApplicationsSolid-state spectroscopy and crystallographyOptical properties and cooling technologies in crystalline materials