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dc.contributor.authorYu, Eric
dc.contributor.authorStewart, Derek
dc.contributor.authorTiwari, Sandip
dc.identifier.citationE. K. Yu, D. A. Stewart, and S. Tiwari, Physical Review B, 77, 195406 (2008)en_US
dc.identifier.otherDOI: 10.1103/PhysRevB.77.195406
dc.descriptionThe original published version of this article may be found on the Physical Review B website: Copyright (2008) American Physical Societyen_US
dc.description.abstractWe present an ab initio analysis of polarization of multilayer graphene systems under applied electric fields. The effects of applied electric fields are calculated using a Berry phase approach within a plane-wave density functional formalism. We have determined polarizability values for graphene films and carbon nanotubes and found that the polarizability of graphene films follows a linear relationship with the number of layers. We also examined changes in the induced charge distribution as a function of graphene layers. We focus, in particular, on the bilayer graphene system. Under applied electric fields, we found the Mexican hat band structure near the K point reported by previous groups. We found that the induced charge primarily accumulated on the B sublattice sites. This observation is supported by additional calculations with a tight-binding Green's function model. By examining the local density of states at the Fermi energy, we found a high density of states at the B sites at the Fermi energy. In contrast, coupling between A sites in neighboring graphene layers leads to negligible density of states at the Fermi level. This high density of states at the B sites results in greater induced charge under applied electric fields. This scenario of preferential induced charge on the B sublattice sites under applied electric fields could impact the stability of atoms and molecules absorbed on bilayer graphene.en_US
dc.publisherAmerican Physical Societyen_US
dc.subjectdensity functional theoryen_US
dc.subjectelectric fielden_US
dc.titleAb-initio study of polarizability and induced charge densities in multilayer graphene filmsen_US

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