Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Functional Nanomaterials and Devices Research Group
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2012-03-09Online Publication Date
2012-03-09Print Publication Date
2012-03Permanent link to this record
http://hdl.handle.net/10754/552834
Metadata
Show full item recordAbstract
We study epitaxial SrTiO3 interfaced with Nb-doped SrTi1-x Nb x O3 (x = 0, 0.125, 0.25, 0.375, and 0.5) by full-potential density functional theory. From the electronic band structures obtained by our ab-initio calculations we determine the dependence of the induced metallicity on the Nb concentration. We obtain a monotonous increase of the carrier density with the Nb concentration. The results are confirmed by experiments for SrTi0.88Nb0.12O3 and SrTi0.8Nb0.2O3, demonstrating the predictive power and limitations of our theoretical approach. We also show that the Seebeck coefficient decreases monotonously with increasing temperature.Citation
Enhanced carrier density in Nb-doped SrTiO3 thermoelectrics 2012, 111 (5):054313 Journal of Applied PhysicsPublisher
AIP PublishingJournal
Journal of Applied Physicsae974a485f413a2113503eed53cd6c53
10.1063/1.3692057