Putting DFT to the trial: First principles pressure dependent analysis on optical properties of cubic perovskite SrZrO3

AbstractHere we report optical properties for cubic phase Strontium Zirconate (SrZrO3) at different pressure values (0, 40, 100, 250 and 350) GPa under density functional theory (DFT) using Perdew-Becke-Johnson (PBE-GGA) as exchange-correlation functional. In this article we first time report all the optical properties for SrZrO3. The real and imaginary dielectric functions has investigated along with reflectivity, energy loss function, optical absorption coefficient, optical conductivity, refractive index and extinction coefficient under hydrostatic pressure. We demonstrated the indirect and direct bandgap behavior of SrZrO3 at (0) GPa and (40, 100, 250 and 350) GPa respectively. In addition, static dielectric constant, Optical bandgap, Plasma frequency and Static refractive index has also been reported. We verified the Penn's model and showed the inverse relation between static dielectric constant and optical bandgap. Further, we proved the direct relation between static dielectric constant and static refractive index. Both these constants increased by increasing the pressure. Our investigation explored that the material preserve its positive value of refractive index at all pressure values and thus is not a negative index metamaterial. Also, we measured Plasma frequency for SrZrO3 which also increase by increasing the pressure which leads to a conclusion that material is going to be destabilize