First principles methodology for studying magnetotransport in narrow gap semiconductors with ZrTe5 example

Abstract

The origin of resistivity peak and sign reversal of Hall resistivity in ZrTe₅ has long been debated. Despite various theories proposed to explain these unique transport properties, there’s a lack of comprehensive first principles studies. In this work, we employ first principles calculations and Boltzmann transport theory to explore transport properties of narrow-gap semiconductors across varying temperatures and doping levels within the relaxation time approximation. We simulate the temperature-sensitive chemical potential and relaxation time in semiconductors through proper approximations, then extensively analyze ZrTe₅’s transport behaviors with and without an applied magnetic field. Our results reproduce crucial experimental observations such as the zero-field resistivity anomaly, nonlinear Hall resistivity with sign reversal, and non-saturating magnetoresistance at high temperatures, without introducing topological phases and/or correlation interactions. Our approach provides a systematic understanding based on multi-carrier contributions and Fermi surface geometry, and could be extended to other narrow-gap semiconductors to explore novel transport properties.