The Magnetism Behavior of Fe0.93V0.02Cr0.05S2 Pyrite Within Ab Initio Calculation

Abstract

The Korringa-Kohn-Rostoker approximation method combined with coherent potential approximation (KKR-CPA) and the parameterization of Vosko, Wilk, and Nusair (VWN) for ab initio calculations have been used to study the magnetism impacts of the vanadium-and-chromium-doped and vanadium-and-chromium-co-doped FeS2 pyrite. Our results show that the antiferromagnetic (AFM) stability belongs to super-exchange coupling type and then to the existing disordered local moment (DLM) in Fe0.98V0.02S2. However, Fe0.95Cr0.05S2 shows that the ferromagnetic (FM) stability belongs to double-exchange coupling type and is having a considered Curie temperature (TC) which leads to significant magnetic proprieties. Moreover, 3d-3d hybridization of transition metals shows that is believed to result half-metal proprieties for the Fe0.93V0.02Cr0.05S2 system, so V and Cr could be interacting with 3p orbital of S. As a result, this forms the p-d orbital hybridization producing an efficient magnetic moment field to line up the V and Cr magnetic moment and stabilizing the half-metallic (FM) state, beside having a high magnetic moment and an evaluated useful TC in eventual spintronic applications.