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hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
hal.structure.identifierInstitut für Anorganische Chemie
dc.contributor.authorWEIHRICH, Richard
dc.date.issued2017
dc.identifier.issn0009-2614
dc.description.abstractEnWithin carbon suboxide C2O devised from ab initio in ground state two-dimensional structure, finite spin polarization is demonstrated, leading to a stable ferromagnetic order confirmed for simple and superstructure cells. Specifically structural relaxation of C2O in 2D AlB2-type structure shows that the hexagonal crystal symmetry is maintained with a large c/a ratio letting magnetization develop on oxygen p valence states. Band-like O-px,y and localized-like O-pz spin projected density of states show striking resemblance with Cr-d in well known room temperature CrO2 ferromagnet with band gap opening in majority spin states leading to an integer magnetic moment of 2 μB and a strongly ferromagnetic behavior in the ground state.
dc.language.isoen
dc.publisherElsevier
dc.subject.enDFT
dc.subject.enAlB2-structure
dc.subject.enP-magnetism
dc.subject.enBonding
dc.title.enStrong p-magnetism in carbon suboxide C2O devised from first principles
dc.typeArticle de revue
dc.identifier.doi10.1016/j.cplett.2017.02.051
dc.subject.halChimie/Matériaux
bordeaux.journalChemical Physics Letters
bordeaux.page115-119
bordeaux.volume674
bordeaux.peerReviewedoui
hal.identifierhal-01485424
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01485424v1
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