Exploring the structural, opto-electronics and elastic properties of fluoro-perovskites KXF3 (X = Ir, Rh): A first-principles study
Ali Algahtani, Naimat Ullah Khan, Abdullah Abdullah, Javed Iqbal, Vineet Tirth, Sherzod Abdullaev, Moamen S. Refat, Amnah Mohammed Alsuhaibani, A.M.A. Henaish, Abid Zaman, Hammad Fetooh
Topics & Concepts
WIEN2kMaterials scienceBand gapAnisotropyCondensed matter physicsDensity functional theoryLattice constantElectronic structureElectronic band structureDensity of statesDirect and indirect band gapsPolarization (electrochemistry)CrystallographyChemistryComputational chemistryPhysical chemistryOpticsOptoelectronicsLocal-density approximationPhysicsDiffractionHeusler alloys: electronic and magnetic propertiesZnO doping and propertiesPerovskite Materials and Applications