Pressure induced variations in the band structure, optical and mechanical properties of lead free double halides perovskites K2CuAsX6 (X = Cl, Br): A first-principles calculations
Maleeha Shafiq, Midhun Shah, G. Murtaza, Hafiz Hamid Raza, Shahid M. Ramay, Muhammad Irfan
Topics & Concepts
WIEN2kBulk modulusDensity functional theoryBand gapDirect and indirect band gapsElectronic band structureHalideMaterials sciencePerovskite (structure)Ground stateAbsorbanceLattice constantChemistryCondensed matter physicsLocal-density approximationComputational chemistryCrystallographyOptoelectronicsOpticsInorganic chemistryComposite materialDiffractionAtomic physicsPhysicsChromatographyPerovskite Materials and ApplicationsSolid-state spectroscopy and crystallographyHeusler alloys: electronic and magnetic properties