Properties of RbHgF3 fluoro-perovskite under growing hydrostatic pressure from first-principles calculations

Abstract

Mercury fluoro-perovskites based on Rubidium have a lot of technical relevance nowadays, especially in optical and semiconductive applications. A Cambridge Serial Total Energy Package code analysis using the Density Functional Theory was performed to calculate the structural, electronic, elastic, optical, and thermodynamic characteristics as well as the bonding nature of cubic fluoro-perovskites RbHgF3 under various hydrostatic pressures. To determine the total energy, the Perdew–Berke–Ernzerhof generalized gradient approximation was used to manage the exchange–correlation potential. The effects of hydrostatic pressure are studied in the region of 0–20 GPa, which maintains the cubic stable condition of RbHgF3 fluoro-perovskite. Experimental and prior theoretical results agree well with the calculated lattice parameters. When the pressure reached 20 GPa from 0 GPa, the volume, bond length, and lattice constant decreased. The bandgaps demonstrate an indirect band structure, with substantial reductions at various external forces. The total density of states reveals a non-metallic behavior. Mechanical properties satisfy the stability criteria until 20 GPa for this compound, and ductile behavior is also found within that pressure range. External stress modifies the optical characteristics a bit such as the complicated dielectric function, absorption, conductivity, and reflectivity. The presence of blue shift is confirmed by the movement of absorption edges toward higher energies, making this material an intriguing option for optical devices.