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

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

2008-09-04

arxiv.org/abs/0809.0775v2

Physics

Condensed Matter

Materials Science

19 pages, 4 figures

Scientific paper

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.

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