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dc.contributor.authorKahaly, M. Upadhyay
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T11:38:13Z
dc.date.available2015-08-03T11:38:13Z
dc.date.issued2014
dc.identifier.citationUpadhyay Kahaly, M., & Schwingenschlögl, U. (2014). Thermoelectric performance enhancement of SrTiO3 by Pr doping. Journal of Materials Chemistry A, 2(27), 10379. doi:10.1039/c3ta13947f
dc.identifier.issn20507488
dc.identifier.doi10.1039/c3ta13947f
dc.identifier.urihttp://hdl.handle.net/10754/563210
dc.description.abstractWe investigate Pr doping at the Sr site as a possible route to enhance the thermoelectric behavior of SrTiO3-based materials, using first principles calculations in full-potential density functional theory. The effects of the Pr dopant on the local electronic structure and resulting transport properties are compared to common Nb doping. We demonstrate a substantial enhancement of the thermoelectric figure of merit and develop an explanation for the positive effects, which opens new ways for materials optimization by substitutional doping at the perovskite B site. © 2014 the Partner Organisations.
dc.publisherRoyal Society of Chemistry (RSC)
dc.titleThermoelectric performance enhancement of SrTiO3 by Pr doping
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalJournal of Materials Chemistry A
kaust.personKahaly, M. Upadhyay
kaust.personSchwingenschlögl, Udo


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