Magnetotransport in semiconductors and two-dimensional materials from first principles
Magnetotransport in semiconductors and two-dimensional materials from first principles
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DOI：
10.1103/physrevb.103.l161103
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发表时间：
2021-01
影响因子：
3.7
通讯作者：
Dhruvkumar Desai;Bahdan Zviazhynski;Jin-Jian Zhou;M. Bernardi
中科院分区：
文献类型：
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作者：
Dhruvkumar Desai;Bahdan Zviazhynski;Jin-Jian Zhou;M. Bernardi
我们展示了第一性原理的方法来研究材料中的磁输运通过解决玻尔兹曼输运方程（BTE）在存在一个外部磁场。我们的方法采用从头算电子-声子相互作用，并考虑自旋轨道耦合。我们将我们的方法应用于各种半导体（Si和GaAs）和二维（2D）材料（石墨烯）作为代表性案例研究。Si和GaAs的磁电阻、霍尔迁移率和霍尔因子与实验符合得很好。在石墨烯中，我们的方法预测了一个大的磁阻，与实验一致。对石墨烯中稳态电子占据的分析表明，光学声子散射和弛豫时间近似的突破起着主导作用。我们的工作提供了一个详细的了解的微观机制，磁输运系数，建立在磁场中的BTE作为一个广泛适用的第一性原理工具，以调查在半导体和二维材料的运输。
We demonstrate a first-principles method to study magnetotransport in materials by solving the Boltzmann transport equation (BTE) in the presence of an external magnetic field. Our approach employs ab initio electron-phonon interactions and takes spin-orbit coupling into account. We apply our method to various semiconductors (Si and GaAs) and two-dimensional (2D) materials (graphene) as representative case studies. The magnetoresistance, Hall mobility and Hall factor in Si and GaAs are in very good agreement with experiments. In graphene, our method predicts a large magnetoresistance, consistent with experiments. Analysis of the steady-state electron occupations in graphene shows the dominant role of optical phonon scattering and the breaking of the relaxation time approximation. Our work provides a detailed understanding of the microscopic mechanisms governing magnetotransport coefficients, establishing the BTE in a magnetic field as a broadly applicable first-principles tool to investigate transport in semiconductors and 2D materials.