Predictive theory of charge transport in perovskite oxides

Quantitatively predicting charge transport properties and the dominant carrier scattering mechanisms in transition metal oxides remains an open problem, partially because of the complex interplay between electrons and lattice vibrations in these materials. Noteworthy challenges for theory include accounting for soft phonon modes due to structural phase transitions and polaron effects due to strong electron-phonon coupling. Using ab initio approaches we recently developed [1], we address these challenges and compute the phonon-limited transport properties in a wide range of perovskite oxides, including KTaO₃, BaZrO₃, BaHfO₃, SrTiO₃, BaSnO₃, and SrSnO₃. We investigate in detail the charge transport mechanisms, the role of the band structure and spin-orbit coupling, polaron effects, and the contribution to transport from different phonon modes. Our analysis provides materials design rules for the carrier mobility in perovskite oxides.

[1] J.-J. Zhou, M. Bernardi. Phys. Rev. Research 1, 033138 (2019)