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Title: Ab-initio study of polarizability and induced charge densities in multilayer graphene films
Authors: Yu, Eric
Stewart, Derek
Tiwari, Sandip
Keywords: graphene
density functional theory
electric field
Issue Date: 6-May-2008
Publisher: American Physical Society
Citation: E. K. Yu, D. A. Stewart, and S. Tiwari, Physical Review B, 77, 195406 (2008)
Abstract: We 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.
Description: The original published version of this article may be found on the Physical Review B website: Copyright (2008) American Physical Society
Appears in Collections:Cornell NanoScale Facility Papers, Research and Monographs

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