First-principles calculation of the Hall coefficient using the Ong construction*

The Hall coefficient in the weak magnetic field semiclassical limit can be obtained using the geometrical construction of N. P. Ong (Phys. Rev. B 43, 193, 1991) in terms of the Stokes area swept out by the scattering path length vector on moving around the Fermi surface perimeter. We implement Ong’s relationship within the Pyprocar software suite (Comput. Phys. Commun. 251, 107080, 2020) and use first-principles calculations to compute the Hall coefficient for several complex oxide systems. For SrVO3, a prototypical strongly correlated system with a simple perovskite structure and isolated d-electron bands, we compute the Hall coefficient along the [001] crystallographic direction and find good agreement with transport measurements in the high-temperature isotropic scattering-time limit. We discuss extensions of the method to other strongly correlated materials with magnetic ordering and spin-orbit interaction.