Study of Some Electronic Properties of Graphene Sheet by Using Density Functional Theory

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



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.


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