期刊
PHYSICA B-CONDENSED MATTER
卷 404, 期 16, 页码 2202-2212出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physb.2009.04.012
关键词
Effective electron mass; Perovskite; Electric conductivity; Seebeck coefficient; Thermoelectrics
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 e(g)-band flattening near the Gamma-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. (C) 2009 Published by Elsevier B.V.
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