Computational study of the magnetic and electronic properties of the LiMgN(Vc1-xZx) and LiMg(N1-xZx) alloys where Z is B, C or S

Abstract

In this investigation, we performed our calculations within the Korringa-Kohn-Rostoker (KKR) scheme and Coherent Potential Approximation (CPA) as implemented in the MACHIKANEYAMA2002v08 package based on density-functional-theory to compute the electrical and magnetic properties of LiMg(N1-xZx) and LiMgN(Vc1-xZx). Z ≡ “B, C and S” where “Vc” stands for vacancy sites. The goal is to examine the ferromagnetic characteristic at low concentration amount: x = 0.02, 0.03, 0.04, 0.05. The obtained band gap is of 2.76eV. The density of states (DOS) have been analyzed, the LiMg(N1-xBx) shown the ferromagnetic (FM) stability, where there is no evidence of this behavior in LiMg(N1-xSx), since the TDOS is symmetric and the total spin moment is null. For the LiMgN(Vc1-xSx), the ferromagnetic behavior is induced by the S element incorporated in vacancy sites, which exhibits the p-type conductivity. the main contribution in the total magnetic moment is from the sulfur, it is of MS = 0.40802 μB. The outcomes of this work made these systems as promising candidates in magnetoelectronic application thanks to their ferromagnetism.