Impact of dopant (Mg, Be) elements on structural and optoelectronic properties of RbCaF₃: GGA-PBE based computational estimation

In this investigation, the structural, electronic, and optical characteristics of cubic fluoro perovskite of pure and (Mg, Be) doped RbCaF₃ are determined using the GGA-PBE exchange correlation. The comparison between the most recent estimated measurements and earlier theoretical work is examined. A cubic to pseudo-cubic tetragonal phase transition occurs during the peculiar doping concentrations (4.22% and 7.04%). The Total Density of State, Partial Density of State, and Elemental Partial Density of State play a crucial role in determining the effects of doping on the band structure. The indirect energy bandgap is observed in pure, 1.40%, and 4.22% Mg-doped material. However, the bandgap is direct during the 7.04% of Mg-doped and at all doping concentrations of Be. To explain the photonic response of a compound, optical properties are essential. That’s why different outstanding optical parameters have been computed, like dielectric function, absorption, refractive index, extinction coefficient, loss function, and reflectivity.