Insight into pressure tunable structural, electronic and optical properties of via DFT calculations

We report variation of the structural, electronic and optical properties of $$\hbox {CsYbF}_{3}$$ perovskite compound in the 0–15 GPa pressure range, using density functional theory, implemented in the Wien2k code. With the increase in pressure, $$\hbox {CsYbF}_{3}$$ crystal squeezes while its cubical symmetry remains unbroken. The calculated electronic properties reveal that $$\hbox {CsYbF}_{3}$$ has a narrow direct band gap of 0.98 eV. The band gap, however, decreases with increase in pressure, and at 15 GPa, $$\hbox {CsYbF}_{3}$$ shows metallic behavior. This reveals the high sensitivity of $$\hbox {CsYbF}_{3}$$ to pressure increase. Furthermore, the calculated pressure-dependent optical properties of $$\hbox {CsYbF}_{3}$$ would find interesting place in optoelectronic devices.