Comparative analysis of the electronic structure and magnetic properties of Zn(1-x)Tmx Se(Tm = Fe, V) using LDA and LDA+U approximations

Abstract

In this article, we present the electronic structure and magnetic properties of Zn(1-x)TmxSe (Tm = Fe, V) by density functional theory (DFT) as employed in a quantum espresso. The properties were examined using the local density approximation (LDA) and Hubbard correction (LDA + U), where U is a Hubbard parameter. The calculated ZnSe lattice parameter is 5.58 Å, which is very close to the experimental result of 5.66 Å. In this study, the LDA + U provides a better band gap approximation for ZnSe (Eg = 1.4212 eV) than the LDA (Eg = 1.2507 eV), which is consistent with values previously reported. The results confirm that antiferromagnetic and ferromagnetic property tunability can be achieved in an iron-doped ZnSe system, where as the ferromagnetic property is conistent over a wide temperature range in a vanadium-doped zinc selenide, which agrees with experimental results. Based on additional experimental results, it is possible to consider these materials for the application of spintronics and magnetic devices.