Electronic structure and thermoelectric properties of Fe-doped BaTiO3 and SrTiO3

The first principles calculations are employed to investigate the electronic structure of Fe-doped BaTiO
₃
and SrTiO
₃
, and it is found that the distance between the impurity of Fe and its nearest O atoms, the distance between Fe and Ba or Sr atoms are smaller than those of the corresponding undoped compounds. The Fe defect energy band is observed in the two systems, and mainly originates from Fe 3d electrons. The Seebeck coefficients of the doped compounds are calculated, and is in the same order as that of Nb doped SrTiO
₃
. However, the results need to be confirmed by further experiments on their thermoelectric properties.