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

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Federal de São Carlos (UFSCar)-
Autor(es): dc.contributorUniv Jaume 1-
Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.creatorLazaro, R. C. de-
Autor(es): dc.creatorLongo, E.-
Autor(es): dc.creatorBeltran, A.-
Autor(es): dc.creatorSambrano, JR-
Data de aceite: dc.date.accessioned2022-02-22T00:07:04Z-
Data de disponibilização: dc.date.available2022-02-22T00:07:04Z-
Data de envio: dc.date.issued2020-12-09-
Data de envio: dc.date.issued2020-12-09-
Data de envio: dc.date.issued2005-01-01-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/195833-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/195833-
Descrição: dc.descriptionSTRUCTURAL 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.-
Descrição: dc.descriptionUniv Fed Sao Carlos, Dept Quim, BR-13560970 Sao Carlos, SP, Brazil-
Descrição: dc.descriptionUniv Jaume 1, Dept Ciencias Expt, Castellon de La Plana, Spain-
Descrição: dc.descriptionUniv Estadual Paulista, Dept Matemat, BR-17033360 Bauru, SP, Brazil-
Descrição: dc.descriptionUniv Estadual Paulista, Dept Matemat, BR-17033360 Bauru, SP, Brazil-
Formato: dc.format10-18-
Idioma: dc.languagept_BR-
Publicador: dc.publisherSoc Brasileira Quimica-
Relação: dc.relationQuimica Nova-
???dc.source???: dc.sourceWeb of Science-
Palavras-chave: dc.subjectPbTiO3-
Palavras-chave: dc.subjectperiodic method-
Palavras-chave: dc.subjectperovskite-
Título: dc.titleStructural and electronic properties of PbTiO3: Density functional theory applied to periodic models.-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

Não existem arquivos associados a este item.