Open AccessВозможности моделирования из первых принципов электрон-фононной релаксации и транспортных свойств на примерах оксида кадмия и титаната стронция
Author(s) -
В.П. Жуков,
Eugene V. Chulkov
Publication year - 2022
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2022.04.52181.249
Subject(s) - condensed matter physics , seebeck coefficient , strontium titanate , density functional theory , boltzmann constant , relaxation (psychology) , boltzmann equation , materials science , conductivity , phonon , thermoelectric effect , physics , thermodynamics , quantum mechanics , nanotechnology , thin film , psychology , social psychology
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 theory of electron density functional and its perturbations, 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.