On the possibilities of ab initio modeling for electron-phonon relaxation and transport properties by the examples of cadmium oxide and strontium titanate

Abstract

The calculations of the electron-phonon relaxation time, Seebeck coefficient and conductivity were performed for cadmium oxide with oxygen vacancies and strontium titanate doped with niobium using the first-principle methods based on the electron density functional perturbation theory, Boltzmann theory and many-body theory of electron-phonon interaction. It is shown that the calculations of relaxation time based on the many-body theory lead to significantly more accurate results on transport characteristics than in the case of the standard approximation of a constant relaxation time. It is shown that interaction with defects has a significant effect on conductivity. Keywords: cadmium oxide, strontium titanate, electronic structure, PAW method, Boltzmann theory, transport characteristics.