First principle calculations with SIC correction of Fe-doped CuO compound

TL;DR

This study uses first-principles calculations with SIC correction to analyze Fe-doped CuO, revealing its transition to a half-metallic state and changes in electronic structure due to doping.

Contribution

It introduces a detailed ab initio analysis of Fe-doped CuO using SIC correction, highlighting the material's transition to half-metallicity.

Findings

Fe doping shifts Fermi levels to higher energies.

Doped CuO exhibits half-metallic properties.

Impurity bands are prominent in the electronic structure.

Abstract

In this work the electronic properties of Fe doped CuO thin films are studied by using a standard density functional theory. This approach is based on the abinitio calculations under the Korringa Kohn Rostoker coherent potential approximation. We carried out our investigations in the framework of the general gradient approximation and self interaction corrected. The density of states in the energy diagrams are presented and discussed. The computed electronic properties of the studied compound confirm the half metalicity nature of this material. In addition, the absorption spectra of the studied compound within the Generalized Gradient Approximation, as proposed by Perdew Burke Ernzerhof approximations are examined. When compared with the pure CuO, the Fermi levels of doped structures are found to move to the higher energy directions. To complete this study, the effect of Fe doping method in CuO has transformed the material to half metallic one. We found a high wide impurity band in two cases of approximations methods.