Transport properties of KTaO3 from first-principles

The transport properties of the perovskites KTaO3 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 KTaO3, and SrTiO3 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 bandwidth 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.