First principal calculation of electronic structure and magnetism property of transition metals (Mn, Co and Ni) doped CuO

Abstract

In this work, we carried out an ab-initio study to determine a new material with structural, electronic and magnetic properties that qualifies it as a candidate for use in spintronics. To achieve our goal, we chose copper oxide “CuO” as the host matrix, which is characterized by semiconductor properties, and then doped with three transition metals (Mn, Co and Ni).Our theoretical study of diluted magnetic semiconductors (DMS), (TM = Mn,Co and Ni) doped Copper oxide Cu1-xTmxO, was based on the functional theory of standard density (DFT) using the Korringa-Kohn-Rostoker (KKR) multiple diffusion method as part of the coherent potential approximation (CPA) for the calculation of the electronic structure of materials.In our study as well, we compared the state density (DOS) of each compound using the general gradient approximation (GGA) and the general gradient approximation (GGA) with corrected self-interaction (SIC).The state density spectra of each elements obtained show that CuO doping by transition metals displaces Fermi levels, modifies magnetic properties and changes the nature of our material. Based on these criteria, we will select the material that has the best half-metallic characteristics to be used in spintronics devices.