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

A novel approach was developed to calculate temperature-dependent Seebeck coefficient of heavily doped systems. The electronic density of states (DOS) and Fermi energy were determined and then, using these two parameters, the Seebeck coefficient was calculated by using Boltzmann transport theory. This approach is applied to heavily La-doped SrTiO3. The calculated Seebeck coefficient agrees well with the experimental data. By analyzing the results, it was shown that Seebeck coefficient is greatly affected by the asymmetry of DOS with respect to Fermi energy.

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