Wannier interpolation of electron-phonon coupling in doped semiconductors

The accurate theoretical calculation of the electron-phonon coupling interaction (EPCI) on very fine reciprocal space grids is of crucial importance in order to predict and interpret transport experiments. Such demanding evaluation of the EPCI has become possible for undoped semiconductors with the use of the Wannier interpolation technique, in conjunction with the development of fast and highly scalable ab-initio computational infrastructures. On the contrary, despite the plethora of recent advances, the realistic description of the EPCI for doped 3d and 2d semiconductors on fine reciprocal space grids has been hindered by the lack of a well-defined and fast method to interpolate the interaction. In this talk we overcome this limitation and propose a precise, stable and fast technique based on first-principles calculations and Wannier interpolation to obtain the correct EPCI for the case of doped 3d and 2d semiconductors. For polar materials, this is of particular importance since state-of-the-art transport calculations incorrectly employ the EPCI evaluated in the undoped setup, leading to a large underestimation of the dielectric screening and a proportional overestimation of the interaction, and thus to an incorrect evaluation of the transport coefficients.