A first-principles study of the substitutional doping of the MgCl2 monolayer for spintronics applications

Lima, Igo Tôrres; Vasconcelos, Railson; Gargano, Ricardo; Paura, Edson Nunes Costa

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Campo DC	Valor	Idioma
dc.contributor.author	Lima, Igo Tôrres	-
dc.contributor.author	Vasconcelos, Railson	-
dc.contributor.author	Gargano, Ricardo	-
dc.contributor.author	Paura, Edson Nunes Costa	-
dc.date.accessioned	2021-06-11T12:07:07Z	-
dc.date.available	2021-06-11T12:07:07Z	-
dc.date.issued	2020	-
dc.identifier.citation	LIMA, 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.uri	https://repositorio.unb.br/handle/10482/41157	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Royal Society of Chemistry	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	A first-principles study of the substitutional doping of the MgCl2 monolayer for spintronics applications	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Cloreto de magnésio	pt_BR
dc.subject.keyword	Átomos	-
dc.identifier.doi	https://doi.org/10.1039/D0NJ01264E	pt_BR
dc.relation.publisherversion	https://pubs.rsc.org/en/content/articlelanding/2020/nj/d0nj01264e#!divAbstract	pt_BR
dc.description.abstract1	Based 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.orcid	https://orcid.org/0000-0003-3823-7436	pt_BR
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