Phonon-limited electronic transport coefficients using the projector-augmented-wave method

We use VASP to compute the electron-phonon matrix elements between Kohn-Sham states in the Bloch representation and evaluate the electron self-energy due to electron-phonon coupling.

This gives us access to the electronic scattering rates which can be used to solve the linearized Boltzmann equation and obtain electronic transport coefficients: conductivities, mobilities, Seebeck coefficients, and the electronic contribution to the thermal conductivity. We report results for phonon-limited mobilities of semiconductors, as well as the thermoelectric figure of merit ZT. The results are compared to previous first-principles calculations as well as to experiments.

The calculation of the electron-phonon potential and force-constants is done using a supercell and the finite-displacement approach.

These computations take full advantage of the efficiency and accuracy of the projector-augmented-wave method.