DFT modeling techniques to understand the potential applicability of novel double perovskite semiconductor Ba2LuNbO6 for sustainable thermoelectrics and optoelectronic perspectives
Saveer Ahmad Khandy, A. Almeshal, Thamraa Alshahrani, Dinesh C. Gupta, El Sayed Yousef
Topics & Concepts
Density functional theoryThermoelectric effectLattice constantSemiconductorPerovskite (structure)Materials scienceWIEN2kThermoelectric materialsAlloyElectronic structureCondensed matter physicsOptoelectronicsChemistryThermodynamicsPhysicsDiffractionComputational chemistryQuantum mechanicsLocal-density approximationCrystallographyComposite materialHeusler alloys: electronic and magnetic propertiesPerovskite Materials and ApplicationsAdvanced Thermoelectric Materials and Devices