Theoretical investigation of the electronic and magnetic properties of Zn (Fe, Co) Se: Ab initio calculations and Monte Carlo simulations. (March 2019)

• Record Type: Journal Article
• Authors: Behloul, M.; Benhouria, Y.; Ez-Zahraouy, H.; Essaoudi, I.; Ainane, A.; Ahuja, R.
• Is Part Of: Superlattices and microstructures. Volume 127(2019)
• Page Start: 66
• Page End: 70
• Publication Date: 2019-03
• Subjects: AB initio calculations -- Spintonic -- Monte Carlo simulation -- Ferromagnetic -- ZnSe; Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2018.03.010
• Languages: English
• ISSNs: 0749-6036

Abstract

Abstract: On the basis of spin density functional calculation, the electronic and magnetic properties of ZnSe doped with double impurities Zn1-2x Fex Cox Se (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 Zn1-2x Fex Cox Se 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. Highlights: The magnetic properties of ZnSe doped with double impurities has been investigated. The half-metallic ferromagnetic nature appears in doped ZnSe with (Fe, Co). The effect of size lattice ZnSe is studied. Monte Carlo simulation is used.