Impact of Halide Ion Occupancy on Thermodynamic, Mechanical, Electro-optic, and Electron Transport Characteristics of Rb2CuAsX6 (X = F, Cl, Br) Double Perovskites Using Density Functional Theory
Ahmad Ayyaz, G. Murtaza, Youssef Bakkour, Murefah mana Al‐Anazy
Topics & Concepts
HalideDensity functional theoryIonOccupancyElectronMaterials scienceAtomic physicsComputational chemistryChemical physicsChemistryInorganic chemistryPhysicsQuantum mechanicsOrganic chemistryEcologyBiologyPerovskite Materials and ApplicationsThermal Expansion and Ionic ConductivityAdvanced Thermoelectric Materials and Devices