Muthanna Journal of Pure Sciences
Volume 3 issue 1, 2016
In this work, we investigate the electronic Structure (number of open channels ‘NOC’, density of states ‘DOS’ and band structure BS) of graphene sheet using SIESTA and GOLLUM codes. Ab initio structural optimization performs for all structures using the local density approximation (LDA) with norm-conserving pseudopotentials, double zeta polarized (DZP) basis sets of pseudoatomic orbitals, and the Ceperley-Alder exchange correlation functional with the atomic forcesrelaxedto0.02eV/A˚.
Keywords: Grapheneو Density of states, Band structure