First-principles predictions of Hall and drift mobilities in semiconductors

Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remains unclear and a unified methodology is lacking. Here, we present and analyse a comprehensive and efficient approach to compute the intrinsic, phonon-limited drift and Hall carrier mobilities of semiconductors, within the framework of the first-principles Boltzmann transport equation.

The methodology exploits a novel approach for estimating quadrupole tensors and including them in the electron-phonon interactions, and capitalises on a rigorous and efficient procedure for numerical convergence. The accuracy reached in this work allows to assess common approximations, including the role of exchange and correlation functionals, spin-orbit coupling, pseudopotentials, Wannier interpolation, Brillouin-zone sampling, dipole and quadrupole corrections, and the relaxation-time approximation.