First-principles calculations of $e\text{−}\mathrm{ph}$ interactions are becoming a pillar of electronic structure theory. However, the current approach is incomplete. The piezoelectric (PE) $e\text{−}\mathrm{ph}$ interaction, a long-range scattering mechanism due to acoustic phonons in noncentrosymmetric polar materials, is not accurately described at present. Current calculations include short-range $e\text{−}\mathrm{ph}$ interactions (obtained by interpolation) and the dipolelike Frölich long-range coupling in polar materials, but lack important quadrupole effects for acoustic modes and PE materials. Here we derive and compute the long-range $e\text{−}\mathrm{ph}$ interaction due to dynamical quadrupoles, and apply this framework to investigate $e\text{−}\mathrm{ph}$ interactions and the carrier mobility in the PE material wurtzite GaN. We show that the quadrupole contribution is essential to obtain accurate $e\text{−}\mathrm{ph}$ matrix elements for acoustic modes and to compute PE scattering. Our work resolves the outstanding problem of correctly computing $e\text{−}\mathrm{ph}$ interactions for acoustic modes from first principles, and enables studies of $e\text{−}\mathrm{ph}$ coupling and charge transport in PE materials.

中文翻译：

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Ab初始动力学四极杆的压电电子-声子相互作用：对纤锌矿GaN中电荷传输的影响

的第一性原理计算 $Ë\text{-}\mathrm{酸碱度}$相互作用正成为电子结构理论的支柱。但是，当前的方法是不完整的。压电（PE）$Ë\text{-}\mathrm{酸碱度}$相互作用，是由于非中心对称极性材料中的声子所引起的长距离散射机制，目前尚无法准确描述。当前计算包括短距离$Ë\text{-}\mathrm{酸碱度}$相互作用（通过插值获得）和极性材料中的偶极类Frölich远程耦合，但对于声模和PE材料缺乏重要的四极效应。在这里，我们得出并计算远程$Ë\text{-}\mathrm{酸碱度}$ 动力学四极相互作用的结果，并应用此框架进行研究 $Ë\text{-}\mathrm{酸碱度}$PE材料纤锌矿GaN中的相互作用和载流子迁移率。我们表明，四极贡献对于获得准确$Ë\text{-}\mathrm{酸碱度}$声学模式和计算PE散射的矩阵元素。我们的工作解决了正确计算的突出问题$Ë\text{-}\mathrm{酸碱度}$ 声学模式从第一原理的相互作用，并能够研究 $Ë\text{-}\mathrm{酸碱度}$ PE材料中的耦合和电荷传输。