Transport properties of KTaO$_3$ from first-principles

TL;DR

This paper uses first-principles calculations to analyze the transport properties of KTaO$_3$, focusing on electron mobility and Seebeck coefficients, and compares it with SrTiO$_3$ to understand mobility mechanisms.

Contribution

It introduces a computational scheme to accurately predict transport properties of perovskites from first-principles, aiding material discovery.

Findings

KTaO$_3$ has specific room-temperature electron mobility values.

Band-width and spin-orbit splitting influence mobility.

The method efficiently predicts transport properties for material screening.

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.