An ab initio investigation of the electronic and magnetic properties of graphite and nickel-doped graphite

Abstract

In this paper, the KKR (Korringa, Kohn, and Rostoker) is presented with coherent potential approximation methods which is used to investigate the electronic and magnetic properties of allotropic graphite forms of carbon and nickel-doped graphite. The density of states (DOS), band structure, total energy, and the magnetic moments of atoms are computed. The crystallographic structure optimization is carried out by evaluating the total energy as a function of unit lattice parameters. The DOS analysis reveals a partially metallic behavior of the compound. The magnetism vs the Ni-doping content in C1−xNix is also investigated by computing moments induced on atoms; the sensitivity of the magnetism to Ni-doping is also analyzed.