The ground state of clean and defected graphene: Coulomb interactions of massless Dirac fermions, pair-distribution functions and spin-polarized phases

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dc.creatorDharma-wardana, M. W. C.
dc.date2007-01-05
dc.date.accessioned2026-07-07T08:40:48Z
dc.date.available2026-07-07T08:40:48Z
dc.descriptionFirst-principles density functional calculations for graphene and defected graphene are used to examine when the quasi-2D electrons near the Fermi energy in graphene could be represented by massless fermions obeying a Dirac-Weyl (DW) equation. The DW model is found to be inapplicable to defected graphene containing even $\sim$3% vacancies or N substitution. However, the DW model holds in the presence of weakly adsorbed molecular layers. The possibility of spin-polarized phases (SPP) of DW-massless fermions in pure graphene is considered. The exchange energy is evaluated from the analytic pair-distribution functions as well as in $k$-space. The kinetic energy enhancement of the sipn-polarized phase nearly cancels the exchange enhancement, and the correlation energy plays a dominant residual role. The correlation energies are estimated via a model four-component 2D electron fluid whose Coulomb coupling matches that of graphene. While SPPs appear with exchange only, the inclusion of correlations suppresses them in ideal graphene.
dc.description~7 pages, 6 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0701089
dc.identifierhttp://arxiv.org/abs/cond-mat/0701089
dc.identifierPhys. Rev. B 75 075427 (2007)
dc.identifierdoi:10.1103/PhysRevB.75.075427
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/141480
dc.subjectStrongly Correlated Electrons
dc.titleThe ground state of clean and defected graphene: Coulomb interactions of massless Dirac fermions, pair-distribution functions and spin-polarized phases
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