Density of States of Graphene Doped with Transition Metals

We perform electronic structure calculations for Graphene using density
functional theory based ab initio method with linear scaling Greens
function approach, known as Locally Self Consistent Multiple Scattering
Method (LSMS). The Greens function for the Kohn-Sham (KS) equation is
solved in the framework of Multiple Scattering Theory (MST), in which
the Greens function of the KS equations are calculated in terms of
multiple scattering path matrices and single site solutions. The
multiple scattering path matrix represents the electron scattering off
the atoms in a crystal. By making an assumption of "near-sightedness"
or "local Interaction zone" of the electronic multiple scattering
processes around each atom, the computational cost for calculating the
Green function is reduced from O(N^3) to O(N), where N is the number of
atoms in the unit cell. We apply the LSMS method to the study of density
of states and magnetic structure of Graphene doped with Cobalt.