Electronic and optical properties of SrTiO3 under pressure effect: Ab initio study

Abstract

We present an investigation on hydrostatic pressure dependence of electronic and optical properties of the perovskite SrTiO3 in cubic and tetragonal structures, including band structure, density of states, dielectric function, refractive index, absorption coefficient, reflectivity and electron energy-loss function. Calculations are performed using ab initio pseudopotential density functional method with the generalized gradient approximation. The cubic structure is optimized at zero pressure while the tetragonal structure is optimized under its structural phase transition pressure, which is previously calculated to be 6.0GPa. Comparison between electronic and optical properties of the considered structures has been done. We find that the electronic and optical properties of the cubic phase are quite different from those of the tetragonal one.