This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic, and structural phase transitions. A computationally tractable model was introduced to estimate electron relaxation time and its temperature dependence. The model is applied to ${\mathrm{Ca}}_3{\mathrm{Ru}}_2{\mathrm{O}}_7$ with a focus on understanding its electrical resistivity across the electronic phase transition at 48 K. A quasiharmonic phonon approach to the lattice vibrations was employed to account for thermal expansion while the Boltzmann transport theory including spin-orbit coupling was used to calculate the electron-transport properties, including the temperature dependence of electrical conductivity.

• Received 8 August 2022
• Accepted 14 December 2022

DOI:https://doi.org/10.1103/PhysRevB.107.035118