Strong p-magnetism in carbon suboxide C2O devised from first principles
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
dc.contributor.author | MATAR, Samir F. | |
hal.structure.identifier | Institut für Anorganische Chemie | |
dc.contributor.author | WEIHRICH, Richard | |
dc.date.issued | 2017 | |
dc.identifier.issn | 0009-2614 | |
dc.description.abstractEn | Within 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.iso | en | |
dc.publisher | Elsevier | |
dc.subject.en | DFT | |
dc.subject.en | AlB2-structure | |
dc.subject.en | P-magnetism | |
dc.subject.en | Bonding | |
dc.title.en | Strong p-magnetism in carbon suboxide C2O devised from first principles | |
dc.type | Article de revue | |
dc.identifier.doi | 10.1016/j.cplett.2017.02.051 | |
dc.subject.hal | Chimie/Matériaux | |
bordeaux.journal | Chemical Physics Letters | |
bordeaux.page | 115-119 | |
bordeaux.volume | 674 | |
bordeaux.peerReviewed | oui | |
hal.identifier | hal-01485424 | |
hal.version | 1 | |
hal.popular | non | |
hal.audience | Internationale | |
hal.origin.link | https://hal.archives-ouvertes.fr//hal-01485424v1 | |
bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Chemical%20Physics%20Letters&rft.date=2017&rft.volume=674&rft.spage=115-119&rft.epage=115-119&rft.eissn=0009-2614&rft.issn=0009-2614&rft.au=MATAR,%20Samir%20F.&WEIHRICH,%20Richard&rft.genre=article |
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