First Principle Calculations of the Ground and Excited State Properties of RbPbF₃

Structural, elastic, electronic, chemical bonding and optical properties of the cubic RbPbF₃ compound under pressure are studied using a highly accurate state-of-the-art full potential linearized augmented plane wave method. The exchange correlation effects are included through the generalized gradient and modified Becke–Johnson exchange potential. The lattice constant and band gap of the cubic RbPbF₃ decreases with enhanced pressure. RbPbF₃ is brittle, elastically anisotropic, and a direct bandgap material. Its optical properties such as refractive index n(ω), extinction coefficient k(ω), reflectivity R(ω), and optical conductivity σ(ω) are predicted.