Regular Article

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

¹ ENS, Cadi Ayyad University, Marrakech, Morocco
² Univ. Grenoble Alpes, CNRS, Grenoble INP, Institut Neel, 38000 Grenoble, France
³ Angevin Laboratory of Mechanics, Processes and InnovAtion (ALMPI). ENSAM ParisTech, Angers, France
⁴ ENS, Cadi Ayyad University, Marrakech, Morocco

^* e-mail: selamabdo1976@hotmail.com

Received: 6 July 2020
Received in final form: 3 January 2021
Accepted: 4 March 2021
Published online: 9 April 2021

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 C_1−xNi_x is also investigated by computing moments induced on atoms; the sensitivity of the magnetism to Ni-doping is also analyzed.