Enhanced effective mass in doped SrTiO3 and related perovskites

The effective mass is one of the main factors determining the Seebeck coefficient and electrical conductivity of thermo-electrics. In this ab-initio LDA-GGA study the effective mass is estimated from the curvature of electronic bands by one-band-approximation and is in excellent agreement with experimental data of Nb- and La-doped SrTiO3. It is clarified that the deformation of SrTiO3 crystals has a significant influence on the bandgap, effective electronic DOS-mass and band-mass, but the electronic effect due to the eg-band flattening near the Γ-point due to Nb-doping up to 0.2 at% is the main factor for the effective mass increase. Doping of La shows a linear decrease of the effective mass; this can be explained by the different surroundings of A- and B-sites in perovskite. Substitution with other elements such as Ba on the A-site and V on the B-site in SrTiO3 increases the effective mass as well.