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Please use this identifier to cite or link to this item: http://acervodigital.unesp.br/handle/11449/38265
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dc.contributor.authorde Lazaro, S.-
dc.contributor.authorLongo, Elson-
dc.contributor.authorSambrano, JR-
dc.contributor.authorBeltran, A.-
dc.date.accessioned2014-05-20T15:28:28Z-
dc.date.accessioned2016-10-25T18:03:31Z-
dc.date.available2014-05-20T15:28:28Z-
dc.date.available2016-10-25T18:03:31Z-
dc.date.issued2004-03-10-
dc.identifierhttp://dx.doi.org/10.1016/j.susc.2004.01.041-
dc.identifier.citationSurface Science. Amsterdam: Elsevier B.V., v. 552, n. 1-3, p. 149-159, 2004.-
dc.identifier.issn0039-6028-
dc.identifier.urihttp://hdl.handle.net/11449/38265-
dc.identifier.urihttp://acervodigital.unesp.br/handle/11449/38265-
dc.description.abstractStructural and electronic properties of the bulk and relaxed surfaces (TiO2 and PbO terminated) of cubic PbTiO3 are investigated by means of periodic quantum-mechanical calculations based on density functional theory. It is observed that the difference in surface energies is small and relaxations effects are most prominent for Ti and Ph surface atoms. The electronic structure shows a splitting of the lowest conduction bands for the TiO2 terminated surface and of the highest valence bands for the PbO terminated slab. The calculated indirect band gap is: 3.18, 2.99 and 3.03 eV for bulk, TiO2 and PbO terminations, respectively. The electron density maps show that the Ti-O bond has a partial covalent character, whereas the Pb-O bonds present a very low covalency. (C) 2004 Elsevier B.V. All rights reserved.en
dc.format.extent149-159-
dc.language.isoeng-
dc.publisherElsevier B.V.-
dc.sourceWeb of Science-
dc.subjectleadpt
dc.subjecttitanium oxidept
dc.subjectdensity functional calculationspt
dc.subjectsurface electronic phenomena (work functionpt
dc.subjectsurface potential, surface states, etc.)pt
dc.subjectsemiconducting surfacespt
dc.titleStructural and electronic properties of PbTiO3 slabs: a DFT periodic studyen
dc.typeoutro-
dc.contributor.institutionUniv Jaume 1-
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)-
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)-
dc.description.affiliationUniv Jaume 1, Dept Ciencies Expt, Castellon de La Plana 12080, Spain-
dc.description.affiliationUniv Fed Sao Carlos, Dept Quim, BR-13565905 Sao Carlos, SP, Brazil-
dc.description.affiliationUniv Estadual Paulista, Lab Simulacao Mol, BR-17033360 Bauru, SP, Brazil-
dc.description.affiliationUnespUniv Estadual Paulista, Lab Simulacao Mol, BR-17033360 Bauru, SP, Brazil-
dc.identifier.doi10.1016/j.susc.2004.01.041-
dc.identifier.wosWOS:000220123000019-
dc.rights.accessRightsAcesso restrito-
dc.relation.ispartofSurface Science-
Appears in Collections:Artigos, TCCs, Teses e Dissertações da Unesp

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