Doping properties in Co\(_{3-x}\)Ni\(_{x}\)O\(_{4}\), comparison between p-DFT and experimental values

Abstract

In the present work, we numerically and experimentally study the Co\(_{3-x}\)Ni\(_{x}\)O\(_{4}\) (spinel-like oxides) system. Using the perturbative density functional theory (p-DFT) method, we start the study from the homogeneous sample (\(x=0\)), obtaining the main electronic properties (band structure (BS), density of states (DOS), and Fermi surface (FS)). Subsequently, we doped (x) with Ni atoms in different proportions (0–7% respectively, taking 56 atoms as 100% and the percentage of doping, on this percentage). As we increase the doping \((x\ne 0)\), we have found that the forbidden gap decreases and the Fermi energy (FE) decreases, causing the material to exhibit a transition phase for a particular doping value. In addition, we find that more bands are generated when the system is doped, which would be responsible for the phase transition. The data from the theoretical analysis carried out in this paper was compared with the experimental data of various widely accepted works. Some of the results, when compared with the information available from the experimental ones, show good agreement.