Antiferromagnetic coupling of the single-molecule magnet Mn-12 to a ferromagnetic substrate

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dc.contributorVirginia Techen
dc.contributor.authorPark, K.en
dc.contributor.departmentPhysicsen
dc.date.accessed2013-12-18en
dc.date.accessioned2014-02-11T13:45:53Zen
dc.date.available2014-02-11T13:45:53Zen
dc.date.issued2011-02-28en
dc.description.abstractWe investigate magnetic coupling between a monolayer of prototype single-molecule magnets Mn-12 and a ferromagnetic Ni(111) substrate through S, using density-functional theory (DFT) and a DFT+U method. Our DFT and DFT+U calculations show that the Mn-12 molecules favor antiferromagnetic coupling to the Ni substrate, and that they possess magnetic moments deviated from the magnetic moments of isolated Mn-12 molecules. We find that the magnetic easy axis of the Mn-12 on Ni (whole system) is dictated by that of the Ni substrate. The antiferromagnetic coupling is, dominantly, caused by superexchange interactions between the magnetic moments of the Mn and the Ni substrate via the S, C, and O anions. Our findings can be observed from x-ray magnetic circular dichroism or scanning tunneling microscopy.en
dc.description.sponsorshipNSF DMR-0804665en
dc.description.sponsorshipJeffress Memorial Trust Fundsen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationPark, Kyungwha, Feb 28, 2011. "Antiferromagnetic coupling of the single-molecule magnet Mn-12 to a ferromagnetic substrate," PHYSICAL REVIEW B 83(6): 064423. DOI: 10.1103/PhysRevB.83.064423en
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.83.064423en
dc.identifier.issn1098-0121en
dc.identifier.urihttp://hdl.handle.net/10919/25357en
dc.identifier.urlhttp://link.aps.org/doi/10.1103/PhysRevB.83.064423en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectaugmented-wave methoden
dc.subjectelectronic-structureen
dc.subjectsurfaceen
dc.subjectpseudopotentialsen
dc.subjectmagnetizationen
dc.subjectmonolayeren
dc.subjectspectraen
dc.subjectPhysicsen
dc.titleAntiferromagnetic coupling of the single-molecule magnet Mn-12 to a ferromagnetic substrateen
dc.title.serialPhysical Review Ben
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten

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