First-principles methodology for magneto-transport properties for bulk materials including metals, semimetals, semiconductor and magnetic materials

In this talk, we explore magnetic transport phenomena in various materials through first-principles calculations combined with semi-classical Boltzmann transport theory and the relaxation time approximation. We investigated unsaturated magnetoresistance in trivial and topological materials, analyzing carrier compensation and Fermi surface topology. Our results align well with experimental data, particularly regarding magnetoresistance and its anisotropy at low temperatures.

We also analyzed different Hall effects, revealing similarities between ordinary and anomalous Hall phenomena and confirming Kohler’s rule for Hall resistivity for the first time. This provides new insights into Hall effects and promotes further research into these properties.

Our study addresses anomalies like resistance peaks and Hall resistivity sign reversals in narrow-gap semiconductors, highlighting the importance of multi-carrier dynamics and Fermi surface geometry. Additionally, we introduced a novel method to interpret the complex magnetic transport behavior in magnetic materials related to temperature and magnetic field dependencies and demonstrated that the rho-T curve under magnetic field may not be able to determinate the phase transition between metal and insulator.

In summary, our findings underscore that magnetic transport phenomena are determined by both intrinsic Fermi surface properties and extrinsic factors such as average scattering time, illustrating a significant correlation between theoretical predictions and experimental observations. This work not only advances our understanding of magnetic transport properties but also suggests broader applications in identifying and characterizing materials based on their intrinsic properties.