Title :
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
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;
Conference_Titel :
Thermoelectrics, 2007. ICT 2007. 26th International Conference on
Conference_Location :
Jeju Island
Print_ISBN :
978-1-4244-2262-3
Electronic_ISBN :
1094-2734
DOI :
10.1109/ICT.2007.4569451
