(Ti, V, Fe and Ni)-doped LiMgP half Heusler-induced Ferromagnetism stability: DFT approach.

This paper reports density functional theory (DFT) on LiMgP half Heusler alloy doped by the transition metal elements (Ti, V, Fe and Ni) determined by present results, in which the half-metallicity besides ferromagnetism behavior is estimated. The electron spin polarization of Ti(3 d) is around the E F and the Ti 2 + will have two electrons, of which two electrons occupied the e + . Then, this orbital is set on the Fermi level. When the conduction band of the orbitals e − , t 2 + and t 2 − is empty, LiMg 0. 9 5 Ti 0. 0 5 P displays the half-metallic characteristic, where the ferromagnetic (FM) conduct fits the double-exchange coupling. For LiMg 0. 9 5 V 0. 0 5 P alloy, the charge state is closer to V 2 + electron configuration, which predicts the following configuration, in which two electrons are occupied by e + and one electron is occupied by t 2 + at the upside of E F . Based on LiMg 0. 9 5 Fe 0. 0 5 P alloy, the presence of the half metallicity at the downside of E F due to (3 d) orbital is clear. A hybridization between the Fe(3 d) and the P(3 p) orbitals is in the range −0.35 — −0.04 Ry. For LiMg 0. 9 5 Ni 0. 0 5 P alloy, the predicted charge is Ni 2 + and exhibits the half-metallic on the downside of the E F which is occupied by t 2 − minority state. For LiMg 0. 9 5 TM 0. 0 5 P alloy, (TM = Ti, V, Fe and Ni), the half-metallic conduct is estimated with 100% spin polarized on the Fermi level. The spin moment of TM is ∥ M Ni ∥ < ∥ M Ti ∥ < ∥ M V ∥ < ∥ M Fe ∥ , where their total magnetic moments ∥ M Tot ∥ are in correlation for those Ni, Ti, V and Fe, where the trend also is ∥ M LiMg+ 0. 9 5 Ni 0. 0 5 P Tot ∥ < ∥ M LiMg 0. 9 5 Ti 0. 0 5 P Tot ∥ < ∥ M LiMg 0. 9 5 V 0. 0 5 P Tot ∥ < ∥ M LiMg 0.95 Fe 0. 0 5 P Tot ∥. Likewise, based on LiMg 0. 9 5 TM 0. 0 5 P alloys, the crystal field splitting (e , t 2) observation stated that the doped elements conduct a trend having the following range Δ (e , t 2) Ni < Δ (e , t 2) Ti < Δ (e , t 2) V < Δ (e , t 2) Fe . From these observations, it is predicted to have a correlation between magnetic moments of (Ti, V, Fe and Ni) and the crystal field splitting. [ABSTRACT FROM AUTHOR]