Abstract
The structural, electronic and optical properties of the cubic RbMF3 perovskites (M = Be, Mg, Ca, Sr, Ba) have been investigated using the full-potential linearized augmented plane wave (FP-LAPW) method. The exchange and correlation potential was applied using the generalized gradient approximation for calculating the structural properties In addition, the modified Becke-Johnson (TB-mBJ) potential was used for calculating the electronic and optical properties. It was found that the lattice constant increases while the bulk modulus decreases with the change of cation (M) in going from Be to Ba in the RbMF3 perovskites (M = Be, Mg, Ca, Sr, Ba). The reflectivity and absorption properties were also studied using the mBJ method to understand the inter-band transitions and their possible applications in absorption devices in the UV-region.
•Closer estimate of the band-gaps of RbMF3 with experimental results using GGA and mBJ results predicting them to be absorption devices and substrates for thin film growth.•The RbMF3 were also found to be potential candidate for in absorption devices in UV-region which were correlated to their calculated optical properties.•The materials are transparent, so may be used as substrates for thin film growth, for the optoelectric applications.