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

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 th...

Full description

Saved in:
Bibliographic Details
Published in:arXiv.org 2018-07
Main Authors: Fatima Zahra Chafi, Salmani, Elmehdi, Bahmad, Lahoucine, Hassanain, Najem, Fares Boubker, Mzerd, Ahmed
Format: Article
Language:English
Subjects:
Absorption spectra
Approximation
Coherent potential approximation
Density functional theory
First principles
Iron
Mathematical analysis
Thin films
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.1807.06319