FIRST-PRINCIPLES CALCULATIONS OF ELECTRON-PHONON SCATTERING

The methods to calculate electron-phonon coupling from first principles and their present role in the simulation of thermoelectric properties are reviewed. The various kinds of electron-phonon scattering processes are exposed in a pedagogical way, as well as the different experiments by which they manifest themselves. The distinction between the deformation potential theory and the ab initio theoretical framework to compute electron-phonon scattering rates is explained, and the results obtained during the last several years are reviewed. The link between these calculated scattering rates and the experimentally measured quantities, such as the broadening of spectral lines or the determination of relaxation times, is clarified. The key role of data produced ab initio, as imput parameters in the simulation of thermoelectric properties of materials, is illustrated. Finally, challenges and open problems in the calculation of the electron-phonon coupling without adjustable parameters are critically examined.