Fingerprints of short-range and long-range structure in BaZr1-xHfxO3 solid solutions: an experimental and theoretical study

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dc.contributor.authorFassbender, Rafael Uarth
dc.contributor.authorLilge, Tatiane Strelow
dc.contributor.authorCava, Sergio
dc.contributor.authorAndres, Juan
dc.contributor.authorSilva, Luis Fernando da
dc.contributor.authorMastelaro, Valmor Roberto
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.authorMoreira, Mario Lucio
dc.contributor.institutionUniversidade Federal de Pelotas (UFPel)
dc.contributor.institutionUniv Jaume I
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2015-10-22T06:13:49Z
dc.date.available2015-10-22T06:13:49Z
dc.date.issued2015-01-01
dc.description.abstractA microwave-assisted hydrothermal method was applied to synthesize BaZr1-xHfxO3, (BZHO) solid solutions at a low temperature, 140 degrees C, and relatively short times, 160 min. The detailed features of the crystal structure, at both short and long ranges, as well as the crystal chemistry doping process, are extensively analysed. X-ray diffraction measurements and Raman spectroscopy have been used to confirm that pure and Hf-doped BZO materials present a cubic structure. Extended X-ray absorption fine structure (EXAFS) spectra indicate that Hf4+ ions have replaced the Zr4+ ions on the 6-fold coordination and a subsequent change on the Ba2+ 12-fold coordination can be sensed. X-ray absorption near-edge structure (XANES) spectroscopy measurements reveal a local symmetry breaking process, associated to overlap of the 4d-2p and 5d-2p orbitals of Zr-O and Hf-O bonds, respectively. Field emission scanning electron microscopy (FE-SEM) and high resolution transmission electron microscopy (HRTEM) show the mesocrystalline nature of self-assembled BZHO nanoparticles under a dodecahedron shape. In addition first principle calculations were performed to complement the experimental data. The analysis of the band structures and density of states of the undoped BZO and doped BZHO host lattice allow deep insight into the main electronic features. The theoretical results help us to find a correlation between simulated and experimental Raman modes and allow a more substantial interpretation of crystal structure.en
dc.description.affiliationUniv Fed Pelotas, Dept Fis, IFM, CCAF, BR-96010970 Pelotas, RS, Brazil
dc.description.affiliationUniv Fed Pelotas, Technol Dev Ctr, Grad Program Sci &Mat Engn, CCAF, BR-96010900 Pelotas, RS, Brazil
dc.description.affiliationUniv Jaume 1, Dept Quim Fis &Analit, E-12080 Castellon de La Plana, Spain
dc.description.affiliationUniv Sao Paulo, Inst Fis Sao Carlos, BR-13560970 Sao Carlos, SP, Brazil
dc.description.affiliationUnesp Univ Estadual Paulista, Inst Chem, Dept Phys Chem, INCTMN, BR-14800900 Araraquara, SP, Brazil
dc.description.affiliationUnespUnesp Univ Estadual Paulista, Inst Chem, Departamento de Física e Química, INCTMN, BR-14800900 Araraquara, SP, Brazil
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado do Rio Grande do Sul (FAPERGS)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipGeneralitat Valenciana
dc.description.sponsorshipMinisterio de Ciencia e Innovacion
dc.description.sponsorshipPrograma de Cooperacion Cientificacon Iberoamerica (Brazil), Ministerio de Educacion
dc.description.sponsorshipIdFAPESP: 2009/17752-0
dc.description.sponsorshipIdFAPERGS: 2031-2551/13-9SIAS
dc.description.sponsorshipIdCNPq: 458452/2014-9
dc.description.sponsorshipIdGeneralitat Valenciana: Prometeo/2009/053
dc.description.sponsorshipIdMinisterio de Ciencia e Innovacion: CTQ-2012-36253-C03-01
dc.description.sponsorshipIdPrograma de Cooperacion Cientificacon Iberoamerica (Brazil), Ministerio de Educacion: PHB2009-0065-PC
dc.format.extent11341-11349
dc.identifierhttp://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C4CP05448B#!divAbstract
dc.identifier.citationPhysical Chemistry Chemical Physics, v. 17, n. 17, p. 11341-11349, 2015.
dc.identifier.doi10.1039/c4cp05448b
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/11449/129602
dc.identifier.wosWOS:000353338800027
dc.language.isoeng
dc.publisherRoyal Soc Chemistry
dc.relation.ispartofPhysical Chemistry Chemical Physics
dc.relation.ispartofjcr3.906
dc.relation.ispartofsjr1,686
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.titleFingerprints of short-range and long-range structure in BaZr1-xHfxO3 solid solutions: an experimental and theoretical studyen
dc.typeArtigo
dcterms.rightsHolderRoyal Soc Chemistry
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Química, Araraquarapt

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