Insight into the Effects of Fe Addition on the Local Structure and Electronic Properties of SrTiO3

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dc.contributor.authorSilva, Luis F. da
dc.contributor.authorM'Peko, Jean-Claude
dc.contributor.authorAndres, Juan
dc.contributor.authorBeltran, Armando
dc.contributor.authorGracia, Lourdes
dc.contributor.authorBernardi, Maria I. B.
dc.contributor.authorMesquita, Alexandre [UNESP]
dc.contributor.authorAntonelli, Eduardo
dc.contributor.authorMoreira, Mario L.
dc.contributor.authorMastelaro, Valmor R.
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.contributor.institutionUniv Jaume 1
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade Federal de São Paulo (UNIFESP)
dc.contributor.institutionUniversidade Federal de Pelotas (UFPEL)
dc.date.accessioned2014-12-03T13:08:57Z
dc.date.available2014-12-03T13:08:57Z
dc.date.issued2014-03-06
dc.description.abstractThis 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 OFT 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.en
dc.description.affiliationUniv Sao Paulo, Inst Fis Sao Carlos, BR-13560970 Sao Paulo, Brazil
dc.description.affiliationUniv Jaume 1, Dept Quim Fis & Analit, E-12080 Castellon de La Plana, Spain
dc.description.affiliationUniv Estadual Paulista, UNESP, BR-15054000 Sao Paulo, Brazil
dc.description.affiliationUniv Fed Sao Paulo, UNIFESP, BR-12231280 Sao Paulo, Brazil
dc.description.affiliationUniv Fed Pelotas, BR-96160000 Pelotas, RS, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, UNESP, BR-15054000 Sao Paulo, Brazil
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipGeneralitat Valenciana
dc.description.sponsorshipMinisterio de Ciencia e Innovacion
dc.description.sponsorshipPrograma de Cooperacion Cientifica con Iberoamerica (Brazil)
dc.description.sponsorshipMinisterio de Educacion
dc.description.sponsorshipIdCNPq: 70/2008
dc.description.sponsorshipIdCNPq: 150753/2013-6
dc.description.sponsorshipIdFAPESP: 13/09573-3
dc.description.sponsorshipIdGeneralitat ValencianaPrometeo/2009/053
dc.description.sponsorshipIdMinisterio de Ciencia e InnovacionCTQ2009-14541-C02
dc.description.sponsorshipIdMinisterio de EducacionPHB2009-0065-PC
dc.format.extent4930-4940
dc.identifierhttp://dx.doi.org/10.1021/jp408839q
dc.identifier.citationJournal Of Physical Chemistry C. Washington: Amer Chemical Soc, v. 118, n. 9, p. 4930-4940, 2014.
dc.identifier.doi10.1021/jp408839q
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11449/111747
dc.identifier.wosWOS:000332756000040
dc.language.isoeng
dc.publisherAmer Chemical Soc
dc.relation.ispartofJournal of Physical Chemistry C
dc.relation.ispartofjcr4.484
dc.relation.ispartofsjr2,135
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.titleInsight into the Effects of Fe Addition on the Local Structure and Electronic Properties of SrTiO3en
dc.typeArtigo
dcterms.rightsHolderAmer Chemical Soc
unesp.author.lattes2835864951583089[7]
unesp.author.orcid0000-0001-5029-1115[8]
unesp.author.orcid0000-0001-9512-4214[10]
unesp.author.orcid0000-0001-8524-0959[7]
unesp.author.orcid0000-0002-0588-3717[9]
unesp.author.orcid0000-0003-0232-3957[3]
unesp.author.orcid0000-0002-6512-2530[10]
unesp.author.orcid0000-0001-6257-5537[1]
unesp.author.orcid0000-0001-9684-2568[5]
unesp.author.orcid0000-0001-9665-5527[4]
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Geociências e Ciências Exatas, Rio Claropt

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