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

被引：0
|
作者：
Li, J. C. [1 ]
Zhang, C. [1 ]
Zhang, R. Z. [1 ]
Wang, C. L. [1 ]
Zhang, J. L. [1 ]
Zhao, M. L. [1 ]
Mei, L. M. [1 ]
机构：
[1] Shandong Univ, State Key Lab Crystal Mat, Sch Phys & Microelect, Jinan 250100, Peoples R China
来源：
PROCEEDINGS ICT 07: TWENTY-SIXTH INTERNATIONAL CONFERENCE ON THERMOELECTRICS | 2008年
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中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
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.
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页码：176 / 180
页数：5
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