First principle study of structural, electronic, optical and mechanical properties of cubic fluoro-perovskites: (CdXF3, X = Y, Bi)

The full-potential linearized augmented plane wave (FP-LAPW) process is applied for the investigation of structural, mechanical, electronic and including optical properties of cubic perovskites CdXF3 (X = Y, Bi). For the consideration of the exchange–correlation potential, the generalized gradient approximation and the modified Becke–Johnson are implemented. The structural properties, comprising equilibrium lattice constant, the bulk modulus and...