Возможности моделирования из первых принципов электрон-фононной релаксации и транспортных свойств на примерах оксида кадмия и титаната стронция | Zendy

В.П. Жуков | Zendy; Е. В. Чулков | Zendy

Open Access

Возможности моделирования из первых принципов электрон-фононной релаксации и транспортных свойств на примерах оксида кадмия и титаната стронция

Author(s) -

В.П. Жуков,

Е. В. Чулков

Publication year - 2022

Publication title -

физика твердого тела

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.

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