Work

Electronic band structure and thermoelectric properties of SrTiO-=SUB=-3-=/SUB=-, BaTiO-=SUB=-3-=/SUB=- and CaTiO-=SUB=-3-=/SUB=-: ab initio approach

Year: 2022

Type: article

Abstract: The calculations of Seebeck's coefficient, conductivity and power functions for the electron-doped SrTiO3, BaTiO3 and CaTiO3 compounds have been performed depending on temperature and current carrier concentration by employing ab initio method based on the electron density functional theory, on the Frohlich's approach for the electron-phonon interaction and on the theory of Boltzmann--Onsager for the thermoelectric properties. The calculated Seebeck's coefficient and conductivity correspond to experimental data. It is shown that for SrTiO3 and BaTiO3 the dependencies of power functions on the carrier concentration have maxima in the range of (200-250)·1019 cm-3 at any temperature, while for CaTiO3 the maxima are typical only at temperatures below 500 K. The temperature dependencies of the power function also confirm that such carrier concentration range is favorable for achieving high values of the SrTiO3 figure of merit, while the maximally possible carrier concentration is necessary for optimal CaTiO3 figure of merit. Keywords: Ca, Sr, Ba titanates, PAW method, electronic structure, thermoelectric properties.

Source: Physics of the Solid State

DOI: 10.21883/pss.2022.12.54377.383

Authors: Zhukov V. P., Chulkov E. V.

Institutions: Russian Academy of Sciences, Institute of Solid State Chemistry, St Petersburg University

Language: English

Topic: Advanced Thermoelectric Materials and Devices

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: diamond

Funders: Saint Petersburg State University, Ural Branch, Russian Academy of Sciences, Russian Academy of Sciences

Award: G1592318396