Optoelectronic and transport properties of lead-free double perovskites Li2AgTlX6 (X = Cl, Br): A DFT study
Ghulam Mustafa, Sadaf Saba, Shahid M. Ramay, Mohammed Shahabuddin, N.A. Noor, Sikandar Aftab, Shahid Atiq
Topics & Concepts
WIEN2kThermoelectric effectLattice constantBulk modulusEnthalpyDielectricMaterials scienceSeebeck coefficientHalideFigure of meritRefractive indexOptoelectronicsCondensed matter physicsElectronic structureThermodynamicsChemistryComputational chemistryOpticsInorganic chemistryComposite materialDiffractionLocal-density approximationPhysicsPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity