Magnetotransport phenomena in p-doped diamond from first principles

We present a first-principles study of the magnetotransport phenomena in p-doped diamond via the exact solution of the linearized Boltzmann transport equation, in which the materials' parameters, including electron-phonon and phonon-phonon interactions, are obtained from density functional theory. This approach gives results in very good agreement with a wide range of experimental data for Hall and drift mobilities, magnetoresistance, and Seebeck coefficient, including the phonon drag effect, at different temperatures and carrier concentrations. In particular, our results provide a detailed understanding of the inherent limits of the exceptionally high mobility and Seebeck coefficient, and predict a large magnetic-field-driven enhancement of the Seebeck coefficient, of up to 25% in a magnetic field of 50 kOe already at room temperature.