Ab initio calculation of Hall mobility in semiconductors*

In this talk, we will probe the accuracy limit of ab initio calculations of drift [1] and Hall [2] carrier mobilities that relies on the electron-phonon coupling, within the framework of the Boltzmann transport equation [3] for 10 semiconductors.
In particular, we consider the effect of spin-orbit coupling, optimal Wigner-Seitz cell construction, dynamical quadrupoles, iterative solution of the Boltzmann transport equation as well as the self-energy relaxation time approximation.

These calculations require extremely fine sampling of the Brillouin Zone which is made possible at an affordable computational cost through the use of efficient Fourier-Wannier interpolation of the electron-phonon matrix elements as implemented in the EPW code (https://epw-code.org).

References:
[1] S. Poncé, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
[2] F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
[3] S. Poncé, W. Li, S. Reichardt, and F. Giustino, Rep. Prog. Phys. 83, 036501 (2020)