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dc.contributor.authorLima, Igo Tôrres-
dc.contributor.authorVasconcelos, Railson-
dc.contributor.authorGargano, Ricardo-
dc.contributor.authorPaura, Edson Nunes Costa-
dc.date.accessioned2021-06-11T12:07:07Z-
dc.date.available2021-06-11T12:07:07Z-
dc.date.issued2020-
dc.identifier.citationLIMA, Igo T. et al. A first-principles study of the substitutional doping of the MgCl2 monolayer for spintronics applications. New Journal of Chemistry, v. 44, n. 21, 8833-8839, 2020. DOI: https://doi.org/10.1039/D0NJ01264E.pt_BR
dc.identifier.urihttps://repositorio.unb.br/handle/10482/41157-
dc.language.isoInglêspt_BR
dc.publisherRoyal Society of Chemistrypt_BR
dc.rightsAcesso Restritopt_BR
dc.titleA first-principles study of the substitutional doping of the MgCl2 monolayer for spintronics applicationspt_BR
dc.typeArtigopt_BR
dc.subject.keywordCloreto de magnésiopt_BR
dc.subject.keywordÁtomos-
dc.identifier.doihttps://doi.org/10.1039/D0NJ01264Ept_BR
dc.relation.publisherversionhttps://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj01264e#!divAbstractpt_BR
dc.description.abstract1Based on first-principles calculations, we studied the functionalization of the MgCl2 monolayer with nonmetal (NM) and transition-metal (TM) atoms. Our results indicate that energetically it is more favorable to create a vacancy at the chloride site on the MgCl2 monolayer. Additionally, the substitutional doping process at the chloride site with NM (H, B, C, N, O, and F) and TM (V, Cr, Mn, Fe, Co, and Ni) atoms resulted in changes in values of the magnetic moment and the electronic states of the monolayer. This study suggests that the functionalized MgCl2 monolayer with NM and TM atoms could be a possible platform for electronic and spintronic devices.pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-3823-7436pt_BR
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