First principles methodology for studying magnetotransport in narrow gap semiconductors with ZrTe_(5) example  

作　　者：Hanqi Pi Shengnan Zhang Yang Xu Zhong Fang Hongming Weng Quansheng Wu 

机构地区：[1]Beijing National Laboratory for Condensed Matter Physics and Institute of Physics,Chinese Academy of Sciences,Beijing,100190,China [2]University of Chinese Academy of Sciences,Beijing,100049,China [3]Songshan Lake Materials Laboratory,Dongguan,Guangdong,523808,China

出　　处：《npj Computational Materials》2024年第1期281-288,共8页计算材料学(英文)

基　　金：supported by the National Key R&D Program of China(Grant No.2023YFA1607400,2022YFA1403800);the National Natural Science Foundation of China(Grant No.12274436,11925408,11921004,12174439);the Science Center of the National Natural Science Foundation of China(Grant No.12188101);H.W.acknowledge support from the Informatization Plan of the Chinese Academy of Sciences(CASWX2021SF-0102);the New Cornerstone Science Foundation through the XPLORER PRIZE.

摘　　要：The origin of resistivity peak and sign reversal of Hall resistivity in ZrTe_(5)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 ZrTe_(5)’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.

关 键 词：transport NARROW RESISTIVITY 

分 类 号：TK1[动力工程及工程热物理—热能工程]