Muthanna Journal of Pure Sciences – MJPS
Volume 3 issue 1, 2016
Haider A. Marhoon1 and Hayder M. Abduljalil1
1Department of Physics, Babylon University, Babylon, Iraq
Abstract
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 densityapproximation (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: Graphene ,Density of states, Band structure.