DFT-based Calculations of the Magnetic Hyperfine Interactions at Cd Sites in RECd Compounds with the FP-LAPW ELK Code

Página do item simplificado
dc.contributor.authorSCALISE, LEVYpt_BR
dc.contributor.authorBURIMOVA, ANASTASIApt_BR
dc.contributor.authorPEREIRA, LUCIANO F.pt_BR
dc.contributor.authorFERREIRA, WANDERSONpt_BR
dc.contributor.authorSALES, TATIANEpt_BR
dc.contributor.authorGONÇALVES, VITORpt_BR
dc.contributor.authorCABRERA-PASCA, GABRIELpt_BR
dc.contributor.authorSAXENA, RAJENDRA N.pt_BR
dc.contributor.authorCARBONARI, ARTUR W.pt_BR
dc.coverageInternacionalpt_BR
dc.creator.eventoANNUAL CONFERENCE ON MAGNETISM AND MAGNETIC MATERIALS, 65thpt_BR
dc.date.accessioned2022-05-09T14:20:19Z
dc.date.available2022-05-09T14:20:19Z
dc.date.eventoNovember 2-6, 2020pt_BR
dc.description.abstractIn this work we tested the methodology to map magnetic hyperfine interactions in strongly correlated materials using a free open-source all-electron FP-LAPW code ELK. The RECd (RE = Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb) series was chosen as a laboratory system, since an almost complete set of experimental data on the hyperfine parameters at Cd sites in these compounds was acquired previously with an extremely sensitive TDPAC technique [1]. Moreover, these TDPAC results were complemented with WIEN2k DFT calculations that allow a qualitative comparison of the two codes. The ELK calculations were performed with PBE96 GGA-type exchange-correlation functional, the cases of scalar relativistic approximation and fully relativistic relaxation of the states were treated separately. A dense k-mesh and adequate R(MT)K(max) were chosen in both cases to comply with the sensitivity of magnetic hyperfine parameters. We emphasize that the exploited version of ELK accounted for the contact field only. Yet, as it is the only contribution expected for Cd site in RECd, the values of B(hf), albeit generally overestimated, have shown reasonable agreement with the experiment (Fig. 1). Spin-orbit coupling taken into account led to a decrease in deviation from experimental data. An addition of the Hubbard-like term was essential to reach a tolerable result for CeCd. This behavior may be associated with a weaker localization of the 4f electron of Ce. Concerning the potential sources of discrepancy between our ELK results and those previously obtained with WIEN2k, (i) a different way of accounting for relativistic corrections, (ii) the use of GGA (our ELK study) versus LDA (previous WIEN2k study) and other details are discussed.pt_BR
dc.event.siglaMMMpt_BR
dc.identifier.citationSCALISE, LEVY; BURIMOVA, ANASTASIA; PEREIRA, LUCIANO F.; FERREIRA, WANDERSON; SALES, TATIANE; GONÇALVES, VITOR; CABRERA-PASCA, GABRIEL; SAXENA, RAJENDRA N.; CARBONARI, ARTUR W. DFT-based Calculations of the Magnetic Hyperfine Interactions at Cd Sites in RECd Compounds with the FP-LAPW ELK Code. In: ANNUAL CONFERENCE ON MAGNETISM AND MAGNETIC MATERIALS, 65th, November 2-6, 2020, Online. <b>Abstract...</b> Disponível em: http://repositorio.ipen.br/handle/123456789/33056.
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.urihttp://repositorio.ipen.br/handle/123456789/33056
dc.local.eventoOnlinept_BR
dc.rightsopenAccesspt_BR
dc.titleDFT-based Calculations of the Magnetic Hyperfine Interactions at Cd Sites in RECd Compounds with the FP-LAPW ELK Codept_BR
dc.typeResumo de eventos científicospt_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.recebimento22-05
ipen.event.datapadronizada2020pt_BR
ipen.identifier.ipendoc28753pt_BR
ipen.notas.internasAbstractpt_BR
ipen.type.genreResumo
relation.isAuthorOfPublication4f5e0f7f-3b35-4755-9aa2-7647babb9530
relation.isAuthorOfPublicatione288cd81-18ae-46f1-9784-e2b9e6df5777
relation.isAuthorOfPublication3e2d6e3d-1381-4db4-bc30-fb12aa26e3ea
relation.isAuthorOfPublication8f236231-e73c-4182-a596-d83e49cd0404
relation.isAuthorOfPublicatione8e73f41-f42e-41aa-97a1-c86c5706abe4
relation.isAuthorOfPublication24b79047-b1bf-4409-a205-0d39870c9cfd
relation.isAuthorOfPublicationb6252b5c-6acb-4cd0-bd90-b69988090f74
relation.isAuthorOfPublication54e6f724-6ad9-4a33-b440-dc99f04e1956
relation.isAuthorOfPublication.latestForDiscovery54e6f724-6ad9-4a33-b440-dc99f04e1956
sigepi.autor.atividadeCARBONARI, ARTUR W.:1437:310:Npt_BR
sigepi.autor.atividadeSAXENA, RAJENDRA N.:1329:310:Npt_BR
sigepi.autor.atividadeGONÇALVES, VITOR:9347:310:Npt_BR
sigepi.autor.atividadeSALES, TATIANE:9322:310:Npt_BR
sigepi.autor.atividadeFERREIRA, WANDERSON:14858:310:Npt_BR
sigepi.autor.atividadePEREIRA, LUCIANO F.:3346:310:Npt_BR
sigepi.autor.atividadeBURIMOVA, ANASTASIA:14454:310:Npt_BR
sigepi.autor.atividadeSCALISE, LEVY:14615:310:Spt_BR
Pacote Original
Agora exibindo 1 - 1 de 1
Imagem de Miniatura
Nome:
28753.pdf
Tamanho:
226.62 KB
Formato:
Adobe Portable Document Format
Descrição:
Baixar
Licença do Pacote
Agora exibindo 1 - 1 de 1
Nenhuma Miniatura disponível
Nome:
license.txt
Tamanho:
1.71 KB
Formato:
Item-specific license agreed upon to submission
Descrição:
Baixar
Coleções
Eventos - Resumos