Abstract
We report variation of the structural, electronic and optical properties of CsYbF3 perovskite compound in the 0-15 GPa pressure range, using density functional theory, implemented in the Wien2k code. With the increase in pressure, CsYbF3 crystal squeezes while its cubical symmetry remains unbroken. The calculated electronic properties reveal that CsYbF3 has a narrow direct band gap of 0.98 eV. The band gap, however, decreases with increase in pressure, and at 15 GPa, CsYbF3 shows metallic behavior. This reveals the high sensitivity of CsYbF3 to pressure increase. Furthermore, the calculated pressure-dependent optical properties of CsYbF3 would find interesting place in optoelectronic devices.