Verdi Carla, Giustino Feliciano
Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom.
Phys Rev Lett. 2015 Oct 23;115(17):176401. doi: 10.1103/PhysRevLett.115.176401. Epub 2015 Oct 21.
We develop a method for calculating the electron-phonon vertex in polar semiconductors and insulators from first principles. The present formalism generalizes the Fröhlich vertex to the case of anisotropic materials and multiple phonon branches, and can be used either as a postprocessing correction to standard electron-phonon calculations, or in conjunction with ab initio interpolation based on maximally localized Wannier functions. We demonstrate this formalism by investigating the electron-phonon interactions in anatase TiO(2), and show that the polar vertex significantly reduces the electron lifetimes and enhances the anisotropy of the coupling. The present work enables ab initio calculations of carrier mobilities, lifetimes, mass enhancement, and pairing in polar materials.
我们从第一性原理出发,开发了一种用于计算极性半导体和绝缘体中电子 - 声子顶点的方法。当前的形式体系将弗罗利希顶点推广到了各向异性材料和多个声子分支的情况,并且既可以用作对标准电子 - 声子计算的后处理校正,也可以与基于最大局域化万尼尔函数的从头算插值相结合使用。我们通过研究锐钛矿TiO₂中的电子 - 声子相互作用来证明这种形式体系,并表明极性顶点显著降低了电子寿命并增强了耦合的各向异性。本工作使得能够对极性材料中的载流子迁移率、寿命、质量增强和配对进行从头算计算。