Ab-Initio Study of Optical and Electronic Transport Properties of Te2V2O9

In this work, we present the electronic transport and optical properties of Te2V2O9 calculated under the purview of Density Functional Theory. For the first time, linear optical properties including dielectric function, refractive index, absorption coefficient, electronic energy loss spectra and also electronic transport properties were calculated by a self-consistent approach using the WIEN2k code. PBE exchange potential was used for the calculation of band structure. The transport properties were calculated using BoltzTraP code.