Density functional theory investigations of structural, elastic, optoelectronic and thermoelectric properties of the lead-free niobium-based double perovskite oxides (Ba/Sr/Ca)2GaNbO6: Materials for optoelectronic devices
Hadjer Bendjilali, Slimane Gheriballah, A. Chahed, H. Rozale, Mohammed Nadir Bousahla
Topics & Concepts
Materials scienceThermoelectric effectDensity functional theorySeebeck coefficientPerovskite (structure)Condensed matter physicsOptical conductivityElectronic band structureWIEN2kDirect and indirect band gapsOptoelectronicsDensity of statesBand gapElectronic structureThermal conductivityLocal-density approximationThermodynamicsComputational chemistryComposite materialPhysicsChemistryCrystallographyPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesAdvanced Thermoelectric Materials and Devices