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

Abstract

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.