Ab-initio investigation of optoelectronic properties for elpasolite Cs2NaVCl6 using GGA+U approach: Band gap engineering
B. Bouadjemi, M. Houari, S. Benatmane, M. Matougui, S. Haid, S. Bentata, B. Bouhafs
Topics & Concepts
WIEN2kBand gapDensity functional theoryAb initioMaterials scienceAntiferromagnetismDirect and indirect band gapsCondensed matter physicsAb initio quantum chemistry methodsWide-bandgap semiconductorSemiconductorOptoelectronicsPlane waveLocal-density approximationChemistryOpticsComputational chemistryPhysicsOrganic chemistryMoleculePerovskite Materials and ApplicationsSolid-state spectroscopy and crystallographyCrystal Structures and Properties