Crystal field, electronegativity and magnetic behavior of Mn-, Fe-, Co- and Ni-doped LiMgN half-Heusler: KKR-CPA approximation.

This paper aims to investigate the behavior of LiMgN half-Heusler (HH) semiconductor doped by transition metals (TM  =  Mn, Fe, Co and Ni). HHs belong to the F 4 ̄ 3 m space group (No. 216) and have a zinc blende structure that can be described by the chemical symbol XYZ. The research methodology utilized in this investigation involves theoretical analysis based on the principles of density functional theory (DFT). The studied LiMg 0. 9 5 TM 0. 0 5 N alloy displayed the half-metallicity behavior when TM  =  Fe, Co and Ni. Hence, these systems could be a promising candidate in spintronic application thanks to their ferromagnetism. The principal contribution to magnetism in the full LiMg 0. 9 5 TM 0. 0 5 N alloys comes from the Mn, Fe, Co and Ni doping. The partial magnetic moments of these elements are significantly greater than the combined partial magnetic moments of Li, Mg and N. When comparing LiMg 0. 9 5 Mn 0. 0 5 N to LiMg 0. 9 5 Fe 0. 0 5 N, 5Co 0. 0 5 N and LiMg 0. 9 5 Ni 0. 0 5 N, it is important to note that the exchange splitting energy Δ (e + , e −) TM associated to their spin up and spin down were discussed. The variation of Mn(3d) in relation to ( e + , e − ) is larger than that of Fe, Co and Ni. Therefore, Δ (e + , e −) Mn > Δ (e + , e −) Fe > Δ (e + , e −) Co > Δ (e + , e −) Ni . Furthermore, there is a correlation between the magnetic moment and electronegativity trend of the TM dopant. Specially, the electronegativity trend ( χ TM ) is well matched with the total spin moment trend, where χ Ni > χ Co > χ Fe > χ Mn . [ABSTRACT FROM AUTHOR]