论文标题
SI，GAAS和GAP中的语音限制电子迁移率，并精确处理动态四极杆
Phonon-limited electron mobility in Si, GaAs and GaP with exact treatment of dynamical quadrupoles
论文作者
论文摘要
我们描述了一种新的方法来计算半导体中的电子 - 载体自能和载体迁移率。我们的实现不需要局部基准设置来插值电子矩阵元素，其优势是可以轻松地自动化计算。使用傅立叶变换和缩写模型在致密的$ \ mathbf {q} $网格上插值散射电位，以描述偶极子和四倍体产生的远距离电位。为了显着降低计算成本，我们利用了晶体对称性，并采用了线性四面体方法和双网格积分方案，并与布里群区域的过滤技术结合使用。我们报告使用这种新方法获得的SI，GAA和GAP中电子迁移率的结果。
We describe a new approach to compute the electron-phonon self-energy and carrier mobilities in semiconductors. Our implementation does not require a localized basis set to interpolate the electron-phonon matrix elements, with the advantage that computations can be easily automated. Scattering potentials are interpolated on dense $\mathbf{q}$ meshes using Fourier transforms and ab initio models to describe the long-range potentials generated by dipoles and quadrupoles. To reduce significantly the computational cost, we take advantage of crystal symmetries and employ the linear tetrahedron method and double-grid integration schemes, in conjunction with filtering techniques in the Brillouin zone. We report results for the electron mobility in Si, GaAs, and GaP obtained with this new methodology.
