First-Principles Calculations of Magnetic Properties and Faraday Rotation of Cr-Doped ZnSe with Vacancy Defects

Abstract

Using KKR-CPA method within the spin-polarized density functional theory (DFT) with the local density approximation (LDA), we have performed our calculations on ZnSe compound, doped with chromium atoms, for different concentrations. This is to study the effect of this magnetic impurity on the magnetic properties and Faraday rotation of the studied alloy. We also have investigated the effect of defects, by introducing vacancies in Zn sites. On one hand, we have doped our compound with (0.01; 0.05; 0.1; 0.15; 0.2; 0.25) of chromium atoms; on the other hand, we have introduced (0.01; 0.03; 0.05) of vacancy defects in Zn sites, for each state of chromium doping. We have investigated that there is a magnetism appearing when doping with chromium atoms. In addition, the adding of vacancy defects improves the ferromagnetic state. The density of states (DOS) illustrates the analyzed results. Moreover, the energy of each case has been calculated for both the DLM (disordered local moment) and the ferromagnetic states.