2024/01/26 by Hanqi Pi, Pi, Hanqi, Shengnan Zhang +9 · 3 citations
Materials Science · Physics and Astronomy · #2D Materials and Applications #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #Surface and Thin Film Phenomena
paper · pdf · doi:10.48550/arxiv.2401.15151
openalex publication_date 2024/01/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
The origin of anomalous resistivity peak and accompanied sign reversal of Hall resistivity of ZrTe5 has been under debate for a long time. Although various theoretical models have been proposed to account for these intriguing transport properties, a systematic study from first principles view is still lacking. In this work, we present a first principles calculation combined with Boltzmann transport theory to investigate the transport properties in narrow-gap semiconductors at different temperatures and doping densities within the relaxation time approximation. Regarding the sensitive temperature-dependent chemical potential and relaxation time of semiconductors, we take proper approximation to simulate these two variables, and then comprehensively study the transport properties of ZrTe5 both in the absence and presence of an applied magnetic field. Without introducing topological phases and correlation interactions, we qualitatively reproduced crucial features observed in experiments, including zero-field resistivity anomaly, nonlinear Hall resistivity with sign reversal, and non-saturating magnetoresistance at high temperatures. Our calculation allows a systematic interpretation of the observed properties in terms of multi-carrier and Fermi surface geometry. Our method can be extended to other narrow-gap semiconductors and further pave the way to explore interesting and novel transport properties of this field.