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On the possibilities of ab initio modeling for electron-phonon relaxation and transport properties by the examples of cadmium oxide and strontium titanate
Russian version
DOI: 10.21883/PSS.2022.04.53496.249
Zhukov V. P.1, Chulkov E. V.2,3
1Institute of Solid State Chemistry, Russian Academy of Sciences, Ural Branch, Yekaterinburg, Russia
2St. Petersburg State University, St. Petersburg, Russia
3Dpto. de Poli meros y Materiales Avanzados: Fi sica, Qui mica y Tecnologi a, Facultad de Ciencias Qui micas, Aptdo., Donostia-San Sebastian, Basque Country, Spain
Email: Zhukov@ihim.uran.ru, evguenivladimirovich.tchoulkov@ehu.eus
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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.
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