Locally symmetric oxygen vacancy around Cd impurities in CeO2

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dc.contributor.authorFERREIRA, W.L.pt_BR
dc.contributor.authorPEREIRA, L.F.D.pt_BR
dc.contributor.authorLEITE NETO, O.F.S.pt_BR
dc.contributor.authorMACIEL, L.S.pt_BR
dc.contributor.authorGONÇALVES, V.C.pt_BR
dc.contributor.authorSAXENA, R.N.pt_BR
dc.contributor.authorCARBONARI, A.W.pt_BR
dc.contributor.authorCOSTA, M.S.pt_BR
dc.contributor.authorCABRERA-PASCA, G.A.pt_BR
dc.coverageInternacionalpt_BR
dc.date.accessioned2021-12-13T18:55:28Z
dc.date.available2021-12-13T18:55:28Z
dc.date.issued2021pt_BR
dc.description.abstractA detailed investigation of the electronic structure in the neighborhood of Cd impurities in CeO2 has been performed by ab initio calculations to elucidate the interplay between the oxygen vacancies and electric quadrupole interactions. The quadrupole frequency related to the major component of the electric-field gradient (EFG) at impurities sites from its neighboring charge density as well as its symmetry were calculated by simulating oxygen vacancies at oxygen nearest neighbor of Cd. Results show a very good agreement with experimental hyperfine interactions measurements at the 111Cd nucleus replacing Ce at CeO2. A systematic mapping of oxygen vacancies in CeO2 supercells was proposed within the framework of density-functional theory using the WIEN2K code focusing on the electronic distribution in the vicinity of Cd impurities. Results show that the calculated values of EFG crucially depend on impurity-vacancy complex position and the striking axial symmetry observed when an oxygen monovancy is at the nearest neighborhood of Cd is explained by a rearrangement of its p orbitals.pt_BR
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)pt_BR
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)pt_BR
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)pt_BR
dc.description.sponsorshipIDFAPESP: 14/14001-1pt_BR
dc.description.sponsorshipIDCAPES: 88882333432/2019-01pt_BR
dc.description.sponsorshipIDCNPq: 134233/2017-4; 304627/2017-8; 444323/2018-0; 430060/2018-1pt_BR
dc.format.extent035146-1 - 035146-11pt_BR
dc.identifier.citationFERREIRA, W.L.; PEREIRA, L.F.D.; LEITE NETO, O.F.S.; MACIEL, L.S.; GONÇALVES, V.C.; SAXENA, R.N.; CARBONARI, A.W.; COSTA, M.S.; CABRERA-PASCA, G.A. Locally symmetric oxygen vacancy around Cd impurities in CeO2. <b>Physical Review B</b>, v. 104, n. 3, p. 035146-1 - 035146-11, 2021. DOI: <a href="https://dx.doi.org/10.1103/PhysRevB.104.035146">10.1103/PhysRevB.104.035146</a>. Disponível em: http://repositorio.ipen.br/handle/123456789/32400.
dc.identifier.doi10.1103/PhysRevB.104.035146pt_BR
dc.identifier.fasciculo3pt_BR
dc.identifier.issn2469-9950pt_BR
dc.identifier.orcid0000-0002-4499-5949pt_BR
dc.identifier.orcid0000-0003-3023-1718pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-4499-5949
dc.identifier.percentilfi62.77pt_BR
dc.identifier.percentilfiCiteScore82.50pt_BR
dc.identifier.urihttp://repositorio.ipen.br/handle/123456789/32400
dc.identifier.vol104pt_BR
dc.relation.ispartofPhysical Review Bpt_BR
dc.rightsopenAccesspt_BR
dc.subjectelectric fields
dc.subjectcadmium
dc.subjectcerium oxides
dc.subjectx-ray spectra
dc.titleLocally symmetric oxygen vacancy around Cd impurities in CeO2pt_BR
dc.typeArtigo de periódicopt_BR
dspace.entity.typePublication
ipen.autorOSMAR FLAVIO DA SILVEIRA LEITE NETO
ipen.autorLEVY SCALISE MACIEL
ipen.autorVITOR CAVALCANTI GONÇALVES
ipen.autorARTUR WILSON CARBONARI
ipen.autorRAJENDRA NARAIN SAXENA
ipen.autorLUCIANO FABRICIO DIAS PEREIRA
ipen.autorWANDERSON LOBATO FERREIRA
ipen.codigoautor12755
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ipen.codigoautor9347
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ipen.codigoautor1329
ipen.codigoautor3346
ipen.codigoautor14858
ipen.contributor.ipenauthorOSMAR FLAVIO DA SILVEIRA LEITE NETO
ipen.contributor.ipenauthorLEVY SCALISE MACIEL
ipen.contributor.ipenauthorVITOR CAVALCANTI GONÇALVES
ipen.contributor.ipenauthorARTUR WILSON CARBONARI
ipen.contributor.ipenauthorRAJENDRA NARAIN SAXENA
ipen.contributor.ipenauthorLUCIANO FABRICIO DIAS PEREIRA
ipen.contributor.ipenauthorWANDERSON LOBATO FERREIRA
ipen.date.recebimento21-12
ipen.identifier.fi3.908pt_BR
ipen.identifier.fiCiteScore6.9pt_BR
ipen.identifier.ipendoc28168pt_BR
ipen.identifier.iwosWoSpt_BR
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ipen.type.genreArtigo
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sigepi.autor.atividadeCARBONARI, A.W.:1437:310:Npt_BR
sigepi.autor.atividadeSAXENA, R.N.:1329:310:Npt_BR
sigepi.autor.atividadeGONÇALVES, V.C.:9347:310:Npt_BR
sigepi.autor.atividadeMACIEL, L.S.:14615:310:Npt_BR
sigepi.autor.atividadeLEITE NETO, O.F.S.:12755:310:Npt_BR
sigepi.autor.atividadePEREIRA, L.F.D.:3346:310:Npt_BR
sigepi.autor.atividadeFERREIRA, W.L.:14858:310:Spt_BR
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