Determining Seebeck coefficient of heavily doped La:SrTiO3 from density functional calculations

TL;DR

This paper introduces a new computational method combining density functional theory and Boltzmann transport to accurately predict the temperature-dependent Seebeck coefficient in heavily doped La:SrTiO3, aligning well with experimental data.

Contribution

The paper presents a novel approach that integrates DOS from DFT calculations with Boltzmann transport theory to determine the Seebeck coefficient in heavily doped materials.

Findings

Calculated Seebeck coefficient matches experimental data nearly quantitatively

Fermi energy and DOS asymmetry significantly influence the Seebeck coefficient

Method provides a reliable computational tool for thermoelectric property prediction

Abstract

A new approach is developed to calculate temperature dependent Seebeck coefficient of heavily doped systems by using Boltzmann transport theory and electron density of states (DOS) obtained from density functional calculations. This approach is applied to heavily doped La:STO with DOS from tetrahedral method and Fermi energy using Fermi integrals. The calculated Seebeck coefficient agrees with the experimental data nearly quantitatively, which proved the accuracy of this approach. The influence of the Fermi energy and asymmetry of DOS on the Seebeck coefficient is analyzed.