DFT-based calculations of the magnetic hyperfine interactions at Cd sites in RCd (R = rare earth) compounds with the FP-LAPW ELK code

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dc.contributor.authorMACIEL, L.S.pt_BR
dc.contributor.authorBURIMOVA, A.pt_BR
dc.contributor.authorPEREIRA, L.F.D.pt_BR
dc.contributor.authorFERREIRA, W.L.pt_BR
dc.contributor.authorSALES, T.S.N.pt_BR
dc.contributor.authorGONÇALVES, V.C.pt_BR
dc.contributor.authorCABRERA-PASCA, G.A.pt_BR
dc.contributor.authorSAXENA, R.N.pt_BR
dc.contributor.authorCARBONARI, A.W.pt_BR
dc.coverageInternacionalpt_BR
dc.date.accessioned2021-06-30T18:05:08Z
dc.date.available2021-06-30T18:05:08Z
dc.date.issued2021pt_BR
dc.description.abstractIn the work here reported, we have calculated magnetic hyperfine interactions in rare-earth (R) intermetallic compounds by using the free open-source all-electron ELK code. The RCd (R = Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb) series was chosen as a test system because an almost complete set of experimental data on the hyperfine parameters at Cd sites was acquired through the time differential perturbed angular correlation (TDPAC) spectroscopy as previously reported. Moreover, results on magnetic hyperfine field (Bhf ) from WIEN2k code were also reported allowing a qualitative comparison analysis. We emphasize that the utilized version of ELK accounted for the contact field only. Yet, as it is the only contribution expected for Cd site in RCd compounds, the calculated Bhf values are in reasonable agreement with the experimental results. The Spin-orbit coupling when taken into account led to a decrease in deviation from experimental data. Addition, the Hubbard-like term was revealed crucial in order to make Bhf predictions for CeCd, suggesting that this behavior may be associated with a weaker 4f electron localization in Ce.pt_BR
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)pt_BR
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)pt_BR
dc.description.sponsorshipIDFAPESP: 14/140001-1; 19/15620-0pt_BR
dc.description.sponsorshipIDCNPq: 304627/2017-8; 134233/2017-4; 444323/2018-0pt_BR
dc.format.extent025010-1 - 025010-4pt_BR
dc.identifier.citationMACIEL, L.S.; BURIMOVA, A.; PEREIRA, L.F.D.; FERREIRA, W.L.; SALES, T.S.N.; GONÇALVES, V.C.; CABRERA-PASCA, G.A.; SAXENA, R.N.; CARBONARI, A.W. DFT-based calculations of the magnetic hyperfine interactions at Cd sites in RCd (R = rare earth) compounds with the FP-LAPW ELK code. <b>AIP Advances</b>, v. 11, n. 2, p. 025010-1 - 025010-4, 2021. DOI: <a href="https://dx.doi.org/10.1063/9.0000161">10.1063/9.0000161</a>. Disponível em: http://repositorio.ipen.br/handle/123456789/31997.
dc.identifier.doi10.1063/9.0000161pt_BR
dc.identifier.fasciculo2pt_BR
dc.identifier.issn2158-3226pt_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.percentilfi19.16pt_BR
dc.identifier.percentilfiCiteScore53.00
dc.identifier.urihttp://repositorio.ipen.br/handle/123456789/31997
dc.identifier.vol11pt_BR
dc.relation.ispartofAIP Advancespt_BR
dc.rightsopenAccesspt_BR
dc.sourceAnnual Conference on Magnetism and Magnetic Materials, 65th, November 02-06, 2020, Palm Beach, FL, USApt_BR
dc.subjectcalculation methods
dc.subjectrare earths
dc.subjecthyperfine structure
dc.subjectcadmium compounds
dc.subjectcomputer codes
dc.subjectspectroscopy
dc.subjecttheoretical data
dc.titleDFT-based calculations of the magnetic hyperfine interactions at Cd sites in RCd (R = rare earth) compounds with the FP-LAPW ELK codept_BR
dc.typeArtigo de periódicopt_BR
dspace.entity.typePublication
ipen.autorANASTASIA BURIMOVA
ipen.autorWANDERSON LOBATO FERREIRA
ipen.autorVITOR CAVALCANTI GONÇALVES
ipen.autorARTUR WILSON CARBONARI
ipen.autorRAJENDRA NARAIN SAXENA
ipen.autorTATIANE DA SILVA NASCIMENTO
ipen.autorLUCIANO FABRICIO DIAS PEREIRA
ipen.autorLEVY SCALISE MACIEL
ipen.codigoautor14454
ipen.codigoautor14858
ipen.codigoautor9347
ipen.codigoautor1437
ipen.codigoautor1329
ipen.codigoautor9322
ipen.codigoautor3346
ipen.codigoautor14615
ipen.contributor.ipenauthorANASTASIA BURIMOVA
ipen.contributor.ipenauthorWANDERSON LOBATO FERREIRA
ipen.contributor.ipenauthorVITOR CAVALCANTI GONÇALVES
ipen.contributor.ipenauthorARTUR WILSON CARBONARI
ipen.contributor.ipenauthorRAJENDRA NARAIN SAXENA
ipen.contributor.ipenauthorTATIANE DA SILVA NASCIMENTO
ipen.contributor.ipenauthorLUCIANO FABRICIO DIAS PEREIRA
ipen.contributor.ipenauthorLEVY SCALISE MACIEL
ipen.date.recebimento21-06
ipen.identifier.fi1.697pt_BR
ipen.identifier.fiCiteScore2.9
ipen.identifier.ipendoc27768pt_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.atividadeSALES, T.S.N.:9322:310:Npt_BR
sigepi.autor.atividadeFERREIRA, W.L.:14858:310:Npt_BR
sigepi.autor.atividadePEREIRA, L.F.D.:3346:310:Npt_BR
sigepi.autor.atividadeBURIMOVA, A.:14454:310:Npt_BR
sigepi.autor.atividadeMACIEL, L.S.:14615:310:Spt_BR
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