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Insight into the Effects of Fe Addition on the Local Structure and Electronic Properties of SrTiO3
dc.contributor.author | Da Silva, Luis F. | |
dc.contributor.author | M’Peko, Jean Claude | |
dc.contributor.author | Andres, Juan | |
dc.contributor.author | Beltran, Armando | |
dc.contributor.author | Gracia, Lourdes | |
dc.contributor.author | Bernardi, Maria Inês B. | |
dc.contributor.author | Mesquita, Alexandre | |
dc.contributor.author | Antonelli, Eduardo | |
dc.contributor.author | Moreira, Mario Lucio | |
dc.contributor.author | Mastelaro, Valmor Roberto | |
dc.date.accessioned | 2015-07-30T11:35:24Z | |
dc.date.available | 2015-07-30T11:35:24Z | |
dc.date.issued | 2014-01 | |
dc.identifier.citation | DA SILVA, Luís F., et al. Insight into the Effects of Fe Addition on the Local Structure and Electronic Properties of SrTiO3. The Journal of Physical Chemistry C, 2014, 118.9: 4930-4940. | ca_CA |
dc.identifier.uri | http://hdl.handle.net/10234/129758 | |
dc.description.abstract | This paper reports an experimental and theoretical investigation of the effects of adding Fe to the perovskite strontium titanate SrTiO3. The effects include changes in the short-order range structure as well as in the electronic and electrical properties. X-ray diffraction analysis reveals that the SrTi1–xFexO3 network shrinks with increasing Fe content, while X-ray absorption spectroscopy measurements of the Ti and Fe K-edge revealed the presence of some under-coordinated TiO5 units created because of the partial replacement of Fe3+ ions in the Ti4+ site. UV–visible absorption spectra indicated a reduction in optical gap with increasing Fe content. The electronic structure and spin densities of STFO with x = 0, 0.0625, 0.125, 0.5, and 1 are calculated by the DFT method at the B3LYP computational level, showing a Jahn–Teller distortion of O atoms surrounding the Fe as well as the formation of under-coordinated TiO5 units. From the electrical viewpoint, the results show that STFO is a mixed (ionic and electronic) conductor and that the electronic contribution becomes dominant with increasing Fe content. | ca_CA |
dc.format.extent | 10 p. | ca_CA |
dc.format.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | American Chemical Society | ca_CA |
dc.relation.isPartOf | J. Phys. Chem. C, 2014, 118 (9) | ca_CA |
dc.rights | Copyright © 2014 American Chemical Society | ca_CA |
dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | * |
dc.subject | Fe addition | ca_CA |
dc.subject | local structure | ca_CA |
dc.subject | electronic properties | ca_CA |
dc.subject | perovskite strontium titanate | ca_CA |
dc.subject | SrTiO3 | ca_CA |
dc.title | Insight into the Effects of Fe Addition on the Local Structure and Electronic Properties of SrTiO3 | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | http://dx.doi.org/10.1021/jp408839q | |
dc.rights.accessRights | info:eu-repo/semantics/restrictedAccess | ca_CA |
dc.relation.publisherVersion | http://pubs.acs.org/doi/abs/10.1021/jp408839q | ca_CA |
dc.type.version | info:eu-repo/semantics/publishedVersion | ca_CA |
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