Shengnan Zhang^1*, Quansheng Wu^1*, Yi Liu², Oleg V. Yazyev^1*

1 Institute of Physics, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland and National Centre for Computational Design and Discovery of Novel Materials MARVEL, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

2 The Center for Advanced Quantum Studies and Department of Physics, Beijing Normal University, 100875 Beijing, China

* Corresponding authors emails: shengnan.zhang@epfl.ch, quansheng.wu@epfl.ch, oleg.yazyev@epfl.ch

DOI10.24435/materialscloud:2019.0073/v1 [version v1]

Publication date: Oct 29, 2019

How to cite this record

Shengnan Zhang, Quansheng Wu, Yi Liu, Oleg V. Yazyev, Magnetoresistance from Fermi surface topology, Materials Cloud Archive 2019.0073/v1 (2019), https://doi.org/10.24435/materialscloud:2019.0073/v1

Description

In this work, we investigate the transverse magnetoresistance of materials by combining the Fermi surfaces calculated from first principles with the Boltzmann transport theory approach relying on the semiclassical model and the relaxation time approximation. We first consider a series of simple model Fermi surfaces to provide a didactic introduction into the charge-carrier compensation and open-orbit mechanisms leading to nonsaturating magnetoresistance. We then address in detail magnetotransport in three representative materials: (i) copper, (ii) bismuth, and (iii) tungsten diphosphide. Furthermore, the calculations allow for a full interpretation of the observed features in terms of the Fermi surface topology. Our study thus establishes guidelines to clarifying the physical mechanisms underlying the magnetotransport properties in a broad range of materials.

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Keywords

MARVEL WannierTools magnetoresistance Boltzmann transport theory first principles Fermi surface