Pseudopotential effects on electronic properties in transition metal oxides using Wannier functions

How do pseudopotential choices affect the transport properties in first-principles calculations? In this work, we present a comparison of five different pseudopotential libraries and their impact on material properties, including band gap, high-frequency permittivity, and electrical conductivity, using a set of transition metal oxides. We also highlight that Wannier functions can be used to calculate electronic transport properties of materials. Our workflow demonstrates that Wannier functions provide a reliable, accurate method to handle complex systems. We validate and compare our results with existing theoretical works and experimental values from the literature. We find that the effect of various pseudopotentials on the calculated band gap, electrical conductivity, and high-frequency permittivity is negligible. Therefore, Wannier functions can be used to benchmark calculations of band gaps and electrical conductivities of metallic as well as semiconducting TMOs.