论文标题
从头开始动力学四极杆的压电电电子 - 波相互作用：对wurtzite gan中电荷传输的影响
Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN
论文作者
论文摘要
$ e $ ph相互作用的第一原理计算已成为电子结构理论的支柱。但是，当前的方法是不完整的。目前尚未准确描述压电（PE）$ e $ ph相互作用，这是由于非中心对称极性材料而导致的远程散射机制，目前尚未准确地描述。当前的计算包括短范围的$ e $ ph相互作用（通过插值获得）和极性材料中的偶极子型Fröhlich长距离耦合，但对于声学模式和PE材料缺乏重要的四杆效应。在这里，我们得出并计算由于动态四极杆引起的远程$ e $ ph交互作用，并将此框架应用于PE材料Wurtzite gan中的$ e $ ph交互和载体移动性。我们表明，四极贡贡献对于获得声学模式的准确$ e $ ph矩阵元素至关重要。我们的工作解决了从第一原则中正确计算$ e $ ph互动的出色问题，并可以研究$ e $ ph耦合和PE材料中的充电运输。
First-principles calculations of $e$-ph interactions are becoming a pillar of electronic structure theory. However, the current approach is incomplete. The piezoelectric (PE) $e$-ph interaction, a long-range scattering mechanism due to acoustic phonons in non-centrosymmetric polar materials, is not accurately described at present. Current calculations include short-range $e$-ph interactions (obtained by interpolation) and the dipole-like Fröhlich 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 $e$-ph interaction due to dynamical quadrupoles, and apply this framework to investigate $e$-ph interactions and the carrier mobility in the PE material wurtzite GaN. We show that the quadrupole contribution is essential to obtain accurate $e$-ph matrix elements for acoustic modes and to compute PE scattering. Our work resolves the outstanding problem of correctly computing $e$-ph interactions for acoustic modes from first principles, and enables studies of $e$-ph coupling and charge transport in PE materials.
