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dc.contributor.authorSANVITO, STEFANOen
dc.date.accessioned2013-07-10T12:54:27Z
dc.date.available2013-07-10T12:54:27Z
dc.date.issued2012en
dc.date.submitted2012en
dc.identifier.citationAijun Du, Stefano Sanvito and Sean C. Smith, First-Principles Prediction of Metal-Free Magnetism and Intrinsic Half-Metallicity in Graphitic Carbon Nitride, Physical Review Letters, 108, 19, 2012, 197207en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/66693
dc.descriptionPUBLISHEDen
dc.description.abstractTransition metal-free magnetism and half-metallicity recently has been the subject of intense research activity due to its potential in spintronics application. Here we, for the first time, demonstrate via density functional theory that the most recently experimentally realized graphitic carbon nitride (g-C4N3) displays a ferromagnetic ground state. Furthermore, this novel material is predicted to possess an intrinsic half-metallicity never reported to date. Our results highlight a new promising material toward realistic metal-free spintronics application.en
dc.description.sponsorshipWe acknowledge generous grants of high-performance computer time from the AIBN cluster computing facility at The University of Queensland and the Australian Research Council (LIEF Grant No. LE0882357: A Computational Facility for Multiscale Modeling in Computational Bio and Nanotechnology), Queensland Cyber Infrastructure Foundation (QCIF), and the Australian Partnership for Advanced Computing National Facility. A.D. also greatly appreciates financial support of the Australian Research Council under Discovery Project (DP110101239). S.S. acknowledges Science Foundation of Ireland for financial support (07/IN.1/I945). S.C.S. acknowledges support from the Center for Nanophase Materials Sciences, which is sponsored at the Oak Ridge National Laboratory by the Scientific User Facilities Division, U.S. Department of Energyen
dc.format.extent197207en
dc.language.isoenen
dc.relation.ispartofseriesPhysical Review Lettersen
dc.relation.ispartofseries108en
dc.relation.ispartofseries19en
dc.rightsYen
dc.subjectmetal-free spintronics applicationen
dc.subject.lcshmetal-free spintronics applicationen
dc.titleFirst-Principles Prediction of Metal-Free Magnetism and Intrinsic Half-Metallicity in Graphitic Carbon Nitrideen
dc.typeJournal Articleen
dc.contributor.sponsorScience Foundation Ireland (SFI)en
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/sanvitosen
dc.identifier.rssinternalid84358en
dc.identifier.doihttp://dx.doi.org/10.1103/PhysRevLett.108.197207en
dc.contributor.sponsorGrantNumberG20348en
dc.subject.TCDThemeNanoscience & Materialsen
dc.identifier.rssurihttp://link.aps.org/doi/10.1103/PhysRevLett.108.197207en


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