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

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 0. 9 5 Y 0. 0 5 P alloy (Y = Cr , 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 2 + will have four electrons, in which 2 electrons are in e + and other 2 occupy the t 2 + . Then, this orbital is set on the Fermi level. For LiMg 0. 9 5 Co 0. 0 5 P alloy, the half-metallic conduct is estimated with 100% polarized on the downside of the Fermi level. Also, LiMg 0. 9 5 Ni 0. 0 5 P alloy exhibits the half-metallic conduct on the downside of the Fermi level which is occupied by t 2 − 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 M Ni < M Co < M Cr < M Mn ; χ Ni > χ Co > χ Cr > χ Mn and M LiMg 0. 9 5 Ni 0. 0 5 P Tot < M LiMg 0. 9 5 Co 0. 0 5 P Tot < M LiMg 0. 9 5 Cr 0. 0 5 P Tot < M LiMg 0. 9 5 Mn 0. 0 5 P Tot . [ABSTRACT FROM AUTHOR]