Structural and electronic properties of PbTiO3: Density functional theory applied to periodic models.

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dc.contributor.authorLazaro, R. C. de
dc.contributor.authorLongo, E.
dc.contributor.authorBeltran, A.
dc.contributor.authorSambrano, JR
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.contributor.institutionUniv Jaume 1
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2020-12-10T18:04:51Z
dc.date.available2020-12-10T18:04:51Z
dc.date.issued2005-01-01
dc.description.abstractSTRUCTURAL AND ELECTRONIC PROPERTIES OF PbTiO3 : DENSITY FUNCTIONAL THEORY APPLIED TO PERIODIC MODELS. Calculations based on density functional theory at the 133LYP hybrid functional level applied to periodic models have been performed to characterize the structural and electronic properties of PbTiO3. Two different slab terminations (PbO and TiO2) have been considered to obtain and discuss the results of band structure, density of states, charge distribution on bulk and Surface relaxation. It is observed that the relaxation processes are most prominent for the Ti and Pb surface atoms. The electron density maps confirm the partial covalent character of the Ti-O bonds. The calculated optical band gap and other results are in agreement with experimental data.en
dc.description.affiliationUniv Fed Sao Carlos, Dept Quim, BR-13560970 Sao Carlos, SP, Brazil
dc.description.affiliationUniv Jaume 1, Dept Ciencias Expt, Castellon de La Plana, Spain
dc.description.affiliationUniv Estadual Paulista, Dept Matemat, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Dept Matemat, BR-17033360 Bauru, SP, Brazil
dc.format.extent10-18
dc.identifier.citationQuimica Nova. Sao Paulo: Soc Brasileira Quimica, v. 28, n. 1, p. 10-18, 2005.
dc.identifier.issn0100-4042
dc.identifier.urihttp://hdl.handle.net/11449/195833
dc.identifier.wosWOS:000226933200003
dc.language.isopor
dc.publisherSoc Brasileira Quimica
dc.relation.ispartofQuimica Nova
dc.sourceWeb of Science
dc.subjectPbTiO3
dc.subjectperiodic method
dc.subjectperovskite
dc.titleStructural and electronic properties of PbTiO3: Density functional theory applied to periodic models.en
dc.typeArtigo
dcterms.rightsHolderSoc Brasileira Quimica
unesp.departmentMatemática - FCpt

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