TY - JOUR
T1 - Pseudo Dirac dispersion in Mn-intercalated graphene on SiC
AU - Kahaly, M. Upadhyay
AU - Kaloni, Thaneshwor P.
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: We thank KAUST HPC for computational resources and SABIC for financial support.
PY - 2013/7
Y1 - 2013/7
N2 - The 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.
AB - The 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.
UR - http://hdl.handle.net/10754/562841
UR - https://linkinghub.elsevier.com/retrieve/pii/S0009261413007124
UR - http://www.scopus.com/inward/record.url?scp=84879944626&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2013.05.058
DO - 10.1016/j.cplett.2013.05.058
M3 - Article
SN - 0009-2614
VL - 578
SP - 81
EP - 84
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -