Ab Initio Study of the Electronic Structure and Magnetic Properties of Vanadium-Doped CdTe with Vacancy Defects

Abstract

In this paper, we aimed to investigate the effect of vanadium doping on the CdTe compound and also the effect of introducing vacancies in Cd sites, as a type of structural defect. For this purpose, we used the Akai-KKR-CPA method within the spin polarized density functional theory (DFT) with local density approximation (LDA). We performed our calculations on doping CdTe with different concentrations of vanadium, which are 0.05, 0.07, 0.09, and 0.11. Then, we added to each one of them 0.03 and 0.05 of vacancies in Cd sites, in order to examine the effect of the defects on the electronic structure and magnetic properties of the alloy CdTe. We also aimed to check if doping and vacancy defects have any effect on the Faraday rotation and the critical temperature of this material. We have also found that all the studied cases show a half-metallic behavior and have a stable ferromagnetic state. In addition, the critical temperature increases with the increasing of vacancies in Cd sites, especially in the case of adding 0.03 of vacancies. This improves well the ferromagnetic state and ensures its stability up to higher temperatures.