Magnetic correlations in single-layer NbSe2

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dc.contributor.authorDivilov, Simon
dc.contributor.authorWan, Wen
dc.contributor.authorDreher, Paul
dc.contributor.authorBölen, Emre
dc.contributor.authorSánchez-Portal, Daniel
dc.contributor.authorUgeda, Miguel M
dc.contributor.authorYnduráin, Félix
dc.date.accessioned2021-07-01T13:05:07Z
dc.date.available2021-07-01T13:05:07Z
dc.date.issued2021
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description*Bölen, Emre ( Aksaray, Yazar )
dc.description.abstractBy means of spin-resolved density functional theory calculations using both atomic orbitals and plane-wave basis codes, we study the electronic and magnetic ground state of single-layer NbSe2. We find that, for all the functionals considered, the most stable solution in this two-dimensional (2D) superconductor is the ferrimagnetic ground state with a magnetic moment of 1.09 ?Bat the Nb atoms and of 0.05 ?Bat the Se atoms pointing in the opposite direction. Our calculations show that the ferrimagnetic state precludes the development of charge density wave (CDW) order and their coexistence in the single-layer limit, unless graphene is considered as a substrate. The spin-resolved calculated density of states (DOS), a key fingerprint of the electronic and magnetic structure of a material, unambiguously reproduces the experimental DOS measured by scanning tunneling spectroscopy in single-layer NbSe2. Our work sets magnetism into play in this prototypical correlated 2D material, which is crucial to understand the formation mechanisms of 2D superconductivity and CDW order.
dc.identifier.doi10.1088/1361-648X/ac00da
dc.identifier.endpage-en_US
dc.identifier.issn1361-648X
dc.identifier.issue29en_US
dc.identifier.pmid33984838
dc.identifier.scopusqualityQ2
dc.identifier.startpage-en_US
dc.identifier.urihttps:/dx.doi.org/10.1088/1361-648X/ac00da
dc.identifier.urihttps://hdl.handle.net/20.500.12451/8266
dc.identifier.volume33en_US
dc.identifier.wosWOS:000659282000001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherNLM (Medline)
dc.relation.ispartofJournal of physics. Condensed matter : an Institute of Physics journal
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectCharge Density Wave
dc.subjectDensity Functional Theory
dc.subjectMagnetism
dc.subjectScanning Tunneling Microscopy/spectroscopy
dc.subjectTransition Metal Dichalcogenide
dc.titleMagnetic correlations in single-layer NbSe2
dc.typeArticle

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