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

Author

Li, J.C. ; Zhang, C. ; Zhang, R.Z. ; Wang, C.L. ; Zhang, J.L. ; Zhao, M.L. ; Mei, L.M.

Author_Institution

Sch. of Phys. & Microelectron., Shandong Univ., Jinan

fYear

2007

fDate

3-7 June 2007

Firstpage

175

Lastpage

179

Abstract

The first principles calculations are employed to investigate the electronic structure of Fe-doped BaTiO₃ and SrTiO₃, 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 SrTiO₃. However, the results need to be confirmed by further experiments on their thermoelectric properties.

Keywords

Seebeck effect; ab initio calculations; band structure; barium compounds; doping profiles; ferromagnetic materials; iron; semiconductor materials; strontium compounds; 3d electrons; BaTiO₃:Fe; Seebeck coefficients; SrTiO₃:Fe; defect energy band; electronic structure; first principles calculations; impurity; thermoelectric properties; Atom optics; Atomic measurements; Bonding; Chemicals; Impurities; Iron; Lattices; Linear discriminant analysis; Strontium; Thermoelectricity;

fLanguage

English

Publisher

ieee

Conference_Titel

Thermoelectrics, 2007. ICT 2007. 26th International Conference on

Conference_Location

Jeju Island

ISSN

1094-2734

Print_ISBN

978-1-4244-2262-3

Electronic_ISBN

1094-2734

Type

conf

DOI

10.1109/ICT.2007.4569451

Filename

4569451