Structural, elastic, electronic, and optical properties of lead-free halide double perovskites Cs2BꞌBꞌꞌBr6 (BꞌBꞌꞌ: BeMg, CdBe, CdGe, GeMg, GeZn, MgZn): Ab initio calculations
M. Caid, D. Rached, H. Rached, Y. Rached
Topics & Concepts
Materials scienceHalideEnthalpyAb initioWIEN2kElectronic structureCrystallographyThermodynamicsChemistryComputational chemistryPhysicsLocal-density approximationInorganic chemistryOrganic chemistryPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity