First-principles magnetotransport with band topology for quantitative modeling of chiral anomaly and nonlinear Hall effect

Topological effects arising from the Berry curvature lead to intriguing transport signatures in quantum materials. Two such phenomena are the chiral anomaly and nonlinear Hall effect (NLHE). Despite advances in computing the Berry curvature from first principles, a complete description of these topological transport effects requires a combined quantitative treatment of band topology and electron scattering. Here, we show accurate predictions of chiral anomaly and NLHE by solving the Boltzmann transport equation (BTE) with electron-phonon (e-ph) scattering and Berry curvature computed from first principles. We apply our method to study chiral charge transport in a prototypical Weyl semimetal, TaAs, and the NLHE in three systems, BaMnSb2, strained monolayer WSe2, and bilayer WTe2. In TaAs, we find a positive chiral magnetoconductance, which increases with magnetic field, consistent with experiments. Our calculation of the nonlinear Hall response and Berry curvature dipole in 2D materials demonstrate significant effects of e-ph interactions, highlighting the interplay of band topology and lattice vibrations in the NLHE. Our work shows how to include band topology in first-principles (magneto)transport calculations, advancing quantitative analysis of transport phenomena in quantum materials.