Structural, electronic and optical properties of cubic perovskite RbYbF3 under pressure: a first principles study

We report the ground state and pressure induced structural, electronic and optical properties of RbYbF3 calculated via density functional theory implemented in the Wien2k code. The ground state lattice parameters were found in good agreement with the available experimental and theoretical results. To evaluate the pressure induced effects on RbYbF3, stepwise pressure in the range of 0?15 GPa was virtually imposed with each step of 3 GPa. It was noted that the lattice constant and bond length decrease with increase in pressure, however, the cubic structure of RbYbF3 remains unchanged. The band structure calculation shows a direct band gap of 0.80 eV that gradually decreases to 0.62 eV at 15 GPa pressure. The optical properties calculated within energy range 0?13.5 eV show that all the optical parameters shifts towards higher energies under the influence of pressure. The direct band gap nature and higher absorption capability of RbYbF3 in ultraviolet and visible range of electromagnetic spectrum indicates that it can be efficiently used in optoelectronic devices working in these range.