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dc.contributor.authorKahaly, M. Upadhyay
dc.contributor.authorKaloni, Thaneshwor P.
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T11:12:18Z
dc.date.available2015-08-03T11:12:18Z
dc.date.issued2013-07
dc.identifier.issn00092614
dc.identifier.doi10.1016/j.cplett.2013.05.058
dc.identifier.urihttp://hdl.handle.net/10754/562841
dc.description.abstractThe atomic and electronic structures of bulk C6Mn, bulk C 8Mn, and Mn-intercalated graphene on SiC(0 0 0 1) and SiC(0001̄) are investigated by density functional theory. We find for both configurations of Mn-intercalated graphene a nonmagnetic state, in agreement with the experimental situation for SiC(0 0 0 1), and explain this property. The electronic structures around the Fermi energy are dominated by Dirac-like cones at energies consistent with data from angular resolved photoelectron spectroscopy [Gao et al., ACS Nano. 6 (2012) 6562]. However, our results demonstrate that the corresponding states trace back to hybridized Mn d orbitals, and not to the graphene. © 2013 Elsevier B.V. All rights reserved.
dc.description.sponsorshipWe thank KAUST HPC for computational resources and SABIC for financial support.
dc.publisherElsevier BV
dc.titlePseudo Dirac dispersion in Mn-intercalated graphene on SiC
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.contributor.departmentMaterials Science and Engineering Program
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.identifier.journalChemical Physics Letters
kaust.personKahaly, M. Upadhyay
kaust.personKaloni, Thaneshwor P.
kaust.personSchwingenschlögl, Udo


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