Insight into the Effects of Fe Addition on the Local Structure and Electronic Properties of SrTiO3
dc.contributor.author | Silva, Luis F. da | |
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 I. B. | |
dc.contributor.author | Mesquita, Alexandre [UNESP] | |
dc.contributor.author | Antonelli, Eduardo | |
dc.contributor.author | Moreira, Mario L. | |
dc.contributor.author | Mastelaro, Valmor R. | |
dc.contributor.institution | Universidade de São Paulo (USP) | |
dc.contributor.institution | Univ Jaume 1 | |
dc.contributor.institution | Universidade Estadual Paulista (Unesp) | |
dc.contributor.institution | Universidade Federal de São Paulo (UNIFESP) | |
dc.contributor.institution | Universidade Federal de Pelotas (UFPEL) | |
dc.date.accessioned | 2014-12-03T13:08:57Z | |
dc.date.available | 2014-12-03T13:08:57Z | |
dc.date.issued | 2014-03-06 | |
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 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.affiliation | Univ Sao Paulo, Inst Fis Sao Carlos, BR-13560970 Sao Paulo, Brazil | |
dc.description.affiliation | Univ Jaume 1, Dept Quim Fis & Analit, E-12080 Castellon de La Plana, Spain | |
dc.description.affiliation | Univ Estadual Paulista, UNESP, BR-15054000 Sao Paulo, Brazil | |
dc.description.affiliation | Univ Fed Sao Paulo, UNIFESP, BR-12231280 Sao Paulo, Brazil | |
dc.description.affiliation | Univ Fed Pelotas, BR-96160000 Pelotas, RS, Brazil | |
dc.description.affiliationUnesp | Univ Estadual Paulista, UNESP, BR-15054000 Sao Paulo, Brazil | |
dc.description.sponsorship | Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) | |
dc.description.sponsorship | Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) | |
dc.description.sponsorship | Generalitat Valenciana | |
dc.description.sponsorship | Ministerio de Ciencia e Innovacion | |
dc.description.sponsorship | Programa de Cooperacion Cientifica con Iberoamerica (Brazil) | |
dc.description.sponsorship | Ministerio de Educacion | |
dc.description.sponsorshipId | CNPq: 70/2008 | |
dc.description.sponsorshipId | CNPq: 150753/2013-6 | |
dc.description.sponsorshipId | FAPESP: 13/09573-3 | |
dc.description.sponsorshipId | Generalitat ValencianaPrometeo/2009/053 | |
dc.description.sponsorshipId | Ministerio de Ciencia e InnovacionCTQ2009-14541-C02 | |
dc.description.sponsorshipId | Ministerio de EducacionPHB2009-0065-PC | |
dc.format.extent | 4930-4940 | |
dc.identifier | http://dx.doi.org/10.1021/jp408839q | |
dc.identifier.citation | Journal Of Physical Chemistry C. Washington: Amer Chemical Soc, v. 118, n. 9, p. 4930-4940, 2014. | |
dc.identifier.doi | 10.1021/jp408839q | |
dc.identifier.issn | 1932-7447 | |
dc.identifier.uri | http://hdl.handle.net/11449/111747 | |
dc.identifier.wos | WOS:000332756000040 | |
dc.language.iso | eng | |
dc.publisher | Amer Chemical Soc | |
dc.relation.ispartof | Journal of Physical Chemistry C | |
dc.relation.ispartofjcr | 4.484 | |
dc.relation.ispartofsjr | 2,135 | |
dc.rights.accessRights | Acesso restrito | |
dc.source | Web of Science | |
dc.title | Insight into the Effects of Fe Addition on the Local Structure and Electronic Properties of SrTiO3 | en |
dc.type | Artigo | |
dcterms.rightsHolder | Amer Chemical Soc | |
unesp.author.lattes | 2835864951583089[7] | |
unesp.author.orcid | 0000-0001-5029-1115[8] | |
unesp.author.orcid | 0000-0001-9512-4214[10] | |
unesp.author.orcid | 0000-0001-8524-0959[7] | |
unesp.author.orcid | 0000-0002-0588-3717[9] | |
unesp.author.orcid | 0000-0003-0232-3957[3] | |
unesp.author.orcid | 0000-0002-6512-2530[10] | |
unesp.author.orcid | 0000-0001-6257-5537[1] | |
unesp.author.orcid | 0000-0001-9684-2568[5] | |
unesp.author.orcid | 0000-0001-9665-5527[4] | |
unesp.campus | Universidade Estadual Paulista (Unesp), Instituto de Geociências e Ciências Exatas, Rio Claro | pt |