论文标题
通过衡量的四极贡献，准确预测二维材料中的霍尔迁移率
Accurate prediction of Hall mobilities in two-dimensional materials through gauge-covariant quadrupolar contributions
论文作者
论文摘要
尽管做出了相当大的努力，但首先原理的低维材料的电子和载体传输性能的准确计算仍然难以捉摸。通过在描述远程静电学的描述中的最新进展，我们开发了一种一般方法来计算二维材料中电子偶联。我们表明，电子 - 音波矩阵元素的非分析行为取决于浮标量表，但是缺失的浆果连接恢复了与四极阶的不变性。我们在MOS $ _2 $单层中展示了这些贡献，以精确的Wannier插值来计算内在的漂移和霍尔机动性。我们还发现，动态四极对散射潜力的贡献至关重要，并且它们的忽视导致室温电子和孔霍尔的迁移率分别导致23％和76％的误差。
Despite considerable efforts, accurate computations of electron-phonon and carrier transport properties of low-dimensional materials from first principles have remained elusive. By building on recent advances in the description of long-range electrostatics, we develop a general approach to the calculation of electron-phonon couplings in two-dimensional materials. We show that the nonanalytic behavior of the electron-phonon matrix elements depends on the Wannier gauge, but that a missing Berry connection restores invariance to quadrupolar order. We showcase these contributions in a MoS$_2$ monolayer, calculating intrinsic drift and Hall mobilities with precise Wannier interpolations. We also find that the contributions of dynamical quadrupoles to the scattering potential are essential, and that their neglect leads to errors of 23% and 76% in the room temperature electron and hole Hall mobilities, respectively.
