dc.contributor.author
Guo, Qilin
dc.contributor.author
Ovcharenko, Roman
dc.contributor.author
Paulus, Beate
dc.contributor.author
Dedkov, Yuriy
dc.contributor.author
Voloshina, Elena
dc.date.accessioned
2022-06-13T05:31:07Z
dc.date.available
2022-06-13T05:31:07Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/35091
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-34808
dc.description.abstract
The effect of the rare-earth (RE) metals (La and Yb) intercalation on the electronic and magnetic properties of the graphene/Ni(111) interface is studied using state-of-the-art density functional theory calculations. In both systems, the intercalation of RE leads to the dramatic decrease of the magnetic moments of the Ni-interface atoms and to the negligible moments of C-atoms in a graphene layer, compared to the parent graphene/Ni(111) system. At the same time, the significant n-doping of graphene together with a band-gap opening is observed in both cases of the RE intercalation with a position of the graphene Dirac point reaching E-D - E-F approximate to -1.53 eV. Also the large density of states is found in the vicinity of the Fermi level (E-F) along the M - K direction for the graphene-derived pi states which can be attributed to the joint effect of the intercalated RE and interface Ni atoms. These factors - increased density of states at E-F and absence of magnetism of C-atoms in a graphene layer - indicate the possibility of the observation of the superconductive state in graphene in the considered RE-based systems, which is important for the understanding of these and other electronics effects in the graphene-based systems.
en
dc.format.extent
8 Seiten
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject
density functional theory calculations
en
dc.subject
electronic and magnetic properties
en
dc.subject
graphene–metal interfaces
en
dc.subject
near-edge X-ray absorption fine structure spectra simulations
en
dc.subject.ddc
500 Naturwissenschaften und Mathematik::540 Chemie::540 Chemie und zugeordnete Wissenschaften
dc.title
Electronic and Magnetic Properties of The Graphene/RE/Ni(111) (RE: La, Yb) Intercalation-Like Interfaces: A DFT Analysis
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation.articlenumber
2100621
dcterms.bibliographicCitation.doi
10.1002/adts.202100621
dcterms.bibliographicCitation.journaltitle
Advanced Theory and Simulations
dcterms.bibliographicCitation.number
6
dcterms.bibliographicCitation.volume
5
dcterms.bibliographicCitation.url
https://doi.org/10.1002/adts.202100621
refubium.affiliation
Biologie, Chemie, Pharmazie
refubium.affiliation.other
Institut für Chemie und Biochemie
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refubium.funding
DEAL Wiley
refubium.note.author
Die Publikation wurde aus Open Access Publikationsgeldern der Freien Universität Berlin gefördert.
refubium.resourceType.isindependentpub
no
dcterms.accessRights.openaire
open access
dcterms.isPartOf.eissn
2513-0390
refubium.resourceType.provider
WoS-Alert