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

Abstract

This paper aims to investigate the behavior of LiMgN half-Heusler (HH) semiconductor doped by transition metals (TM [Formula: see text] Mn, Fe, Co and Ni). HHs belong to the [Formula: see text] 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[Formula: see text]TM[Formula: see text]N alloy displayed the half-metallicity behavior when TM [Formula: see text] 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[Formula: see text]TM[Formula: see text]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[Formula: see text]Mn[Formula: see text]N to LiMg[Formula: see text]Fe[Formula: see text]N, 5Co[Formula: see text]N and LiMg[Formula: see text]Ni[Formula: see text]N, it is important to note that the exchange splitting energy [Formula: see text] associated to their spin up and spin down were discussed. The variation of Mn(3d) in relation to ([Formula: see text]) is larger than that of Fe, Co and Ni. Therefore, [Formula: see text]. Furthermore, there is a correlation between the magnetic moment and electronegativity trend of the TM dopant. Specially, the electronegativity trend ([Formula: see text] is well matched with the total spin moment trend, where [Formula: see text].