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DC Field | Value | Language |
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dc.contributor.author | de Lazaro, S. | - |
dc.contributor.author | Longo, Elson | - |
dc.contributor.author | Sambrano, JR | - |
dc.contributor.author | Beltran, A. | - |
dc.date.accessioned | 2014-05-20T15:28:28Z | - |
dc.date.accessioned | 2016-10-25T18:03:31Z | - |
dc.date.available | 2014-05-20T15:28:28Z | - |
dc.date.available | 2016-10-25T18:03:31Z | - |
dc.date.issued | 2004-03-10 | - |
dc.identifier | http://dx.doi.org/10.1016/j.susc.2004.01.041 | - |
dc.identifier.citation | Surface Science. Amsterdam: Elsevier B.V., v. 552, n. 1-3, p. 149-159, 2004. | - |
dc.identifier.issn | 0039-6028 | - |
dc.identifier.uri | http://hdl.handle.net/11449/38265 | - |
dc.identifier.uri | http://acervodigital.unesp.br/handle/11449/38265 | - |
dc.description.abstract | Structural 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.extent | 149-159 | - |
dc.language.iso | eng | - |
dc.publisher | Elsevier B.V. | - |
dc.source | Web of Science | - |
dc.subject | lead | pt |
dc.subject | titanium oxide | pt |
dc.subject | density functional calculations | pt |
dc.subject | surface electronic phenomena (work function | pt |
dc.subject | surface potential, surface states, etc.) | pt |
dc.subject | semiconducting surfaces | pt |
dc.title | Structural and electronic properties of PbTiO3 slabs: a DFT periodic study | en |
dc.type | outro | - |
dc.contributor.institution | Univ Jaume 1 | - |
dc.contributor.institution | Universidade Federal de São Carlos (UFSCar) | - |
dc.contributor.institution | Universidade Estadual Paulista (UNESP) | - |
dc.description.affiliation | Univ Jaume 1, Dept Ciencies Expt, Castellon de La Plana 12080, Spain | - |
dc.description.affiliation | Univ Fed Sao Carlos, Dept Quim, BR-13565905 Sao Carlos, SP, Brazil | - |
dc.description.affiliation | Univ Estadual Paulista, Lab Simulacao Mol, BR-17033360 Bauru, SP, Brazil | - |
dc.description.affiliationUnesp | Univ Estadual Paulista, Lab Simulacao Mol, BR-17033360 Bauru, SP, Brazil | - |
dc.identifier.doi | 10.1016/j.susc.2004.01.041 | - |
dc.identifier.wos | WOS:000220123000019 | - |
dc.rights.accessRights | Acesso restrito | - |
dc.relation.ispartof | Surface Science | - |
Appears in Collections: | Artigos, TCCs, Teses e Dissertações da Unesp |
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