Electronegativity and magnetic correlation in Cr-, Mn-, Co- and Ni-doped LiMgP half-Heusler as promised ferromagnetism material: A DFT study

Abstract

This work reports first-principle calculations for LiMgP half-Heusler compound doped by the transition metal elements Cr, Mn, Co and Ni motivated by present findings, in which the ferromagnetism conduct is predicted. The studied LiMg[Formula: see text]P alloy ([Formula: see text], Mn, Co and Ni) showed the ferromagnetic behavior. The calculations revealed that the main contributions to the net magnetization come from Cr, Mn, Co and Ni. The Cr[Formula: see text] will have four electrons, in which 2 electrons are in [Formula: see text] and other 2 occupy the [Formula: see text]. Then, this orbital is set on the Fermi level. For LiMg[Formula: see text]Co[Formula: see text]P alloy, the half-metallic conduct is estimated with 100% polarized on the downside of the Fermi level. Also, LiMg[Formula: see text]Ni[Formula: see text]P alloy exhibits the half-metallic conduct on the downside of the Fermi level which is occupied by [Formula: see text] minority state. This study stated that electronegativity and magnetic properties have correlation with regard to Cr-, Mn-, Co- and Ni-doped LiMgP, in which the trends of partial moments, electronegativity and total moments are [Formula: see text]; [Formula: see text] and [Formula: see text].