Transport properties of KTaO$_3$ from first-principles

Abstract

The transport properties of the perovskites KTaO$_3$ are calculated using first-principles methods. Our study is based on Boltzmann transport theory and the relaxation time approximation, where the scattering rate is calculated using an analytical model describing the interactions of electrons and longitudinal optical phonons. We compute the room-temperature electron mobility and Seebeck coefficients of KTaO$_3$, and SrTiO$_3$ for comparison, for a range of electron concentrations. The comparison between the two materials provides insight into the mechanisms that determine room-temperature electron mobility, such as the effect of band-width and spin-orbit splitting. The results, combined with the efficiency of the computational scheme developed in this study, provide a path to investigate and discover materials with targeted transport properties.