论文标题
语音诱导的电子波函数的重新归一化
Phonon-induced renormalization of electron wave functions
论文作者
论文摘要
Allen-Heine-cardona理论使我们能够从第一原理中计算出声子诱导的电子自我增强，而无需诉诸绝热近似。但是，该理论无法说明电子波函数的变化，如果带频带的能量差异与声子诱导的电子能源与温度驱动的拓扑跃迁相媲美，这至关重要。此外，对于没有倒置对称性的材料，即使存在这种拓扑转变的存在也不能使用Allen-Heine-cardona理论研究。在这里，我们将该理论推广到电子能和波函数的重新归一化。我们的理论可以在简单的统一框架中描述Debye-Waller自我能源的对角线和非对角线成分。为了进行演示，我们计算了对温度依赖性带结构的电子偶联贡献，以及跨拓扑跃迁的BITLSE2的隐藏自旋极化。这些数量可以直接测量。我们的理论为研究温度诱导的拓扑相变的材料中的材料和反转对称性的材料打开了一扇门。
The Allen-Heine-Cardona theory allows us to calculate phonon-induced electron self-energies from first principles without resorting to the adiabatic approximation. However, this theory has not been able to account for the change of the electron wave function, which is crucial if interband energy differences are comparable to the phonon-induced electron self-energy as in temperature-driven topological transitions. Furthermore, for materials without inversion symmetry, even the existence of such topological transitions cannot be investigated using the Allen-Heine-Cardona theory. Here, we generalize this theory to the renormalization of both the electron energies and wave functions. Our theory can describe both the diagonal and off-diagonal components of the Debye-Waller self-energy in a simple, unified framework. For demonstration, we calculate the electron-phonon coupling contribution to the temperature-dependent band structure and hidden spin polarization of BiTlSe2 across a topological transition. These quantities can be directly measured. Our theory opens a door for studying temperature-induced topological phase transitions in materials both with and without inversion symmetry.
