Electronic and optical properties of paratellurite TeO2 under pressure: A first-principles calculation

In this communication, the electronic and optical properties of paratellurite TeO2 (α-TeO2) single crystal under pressure up to 9 GPa are investigated by means of the first principles calculations in the framework of the density functional theory. The calculation show that by imposing external hydrostatic pressure, α-TeO2 remains an indirect band gap semiconductor. However, by increasing the pressure from 0 to 9 GPa, the energy band gap of the α-TeO2 crystal is increased. The calculated optical properties indicate a little blue shift in the optical properties spectra of the material.