Theoretical investigation of the electronic and magnetic properties of Zn (Fe, Co) Se: Ab initio calculations and Monte Carlo simulations

摘要

On the basis of spin density functional calculation, the electronic and magnetic properties of ZnSe doped with double impurities Zn1-2xFexCoxSe (x = 0.05) are studied using the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) method within the local density approximation (LDA). The half-metallic ferromagnetic nature of (Fe, Co) doped ZnSe is investigated. Therefore the electronic structure and magnetic properties of Zn1-2xFexCoxSe exhibit a half-metallic ferromagnetic character; the stability of ferromagnetic (FM) compared to the disorder local moment (DLM) has been discussed. Our calculation is supported by Monte Carlo simulations (MCS) based on the heat bath algorithm. We have examined the effects of system size L on magnetization, specific heat and magnetic susceptibility. The spin density functional calculation results are in good agreement with the literature, especially for 5% of (Co, Fe) each, which gives the most interesting results. (C) 2018 Elsevier Ltd. All rights reserved.