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

Abstract

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[Formula: see text] is around the [Formula: see text] and the Ti[Formula: see text] will have two electrons, of which two electrons occupied the [Formula: see text]. Then, this orbital is set on the Fermi level. When the conduction band of the orbitals [Formula: see text], [Formula: see text] and [Formula: see text] is empty, LiMg[Formula: see text]Ti[Formula: see text]P displays the half-metallic characteristic, where the ferromagnetic (FM) conduct fits the double-exchange coupling. For LiMg[Formula: see text]V[Formula: see text]P alloy, the charge state is closer to V[Formula: see text] electron configuration, which predicts the following configuration, in which two electrons are occupied by [Formula: see text] and one electron is occupied by [Formula: see text] at the upside of [Formula: see text]. Based on LiMg[Formula: see text]Fe[Formula: see text]P alloy, the presence of the half metallicity at the downside of [Formula: see text] due to (3[Formula: see text][Formula: see text]orbital is clear. A hybridization between the Fe(3[Formula: see text] and the P(3[Formula: see text] orbitals is in the range −0.35 — −0.04 Ry. For LiMg[Formula: see text]Ni[Formula: see text]P alloy, the predicted charge is Ni[Formula: see text] and exhibits the half-metallic on the downside of the [Formula: see text] which is occupied by [Formula: see text] minority state. For LiMg[Formula: see text]TM[Formula: see text]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 [Formula: see text], where their total magnetic moments [Formula: see text] are in correlation for those Ni, Ti, V and Fe, where the trend also is [Formula: see text]. Likewise, based on LiMg[Formula: see text]TM[Formula: see text]P alloys, the crystal field splitting ([Formula: see text] observation stated that the doped elements conduct a trend having the following range [Formula: see text]. From these observations, it is predicted to have a correlation between magnetic moments of (Ti, V, Fe and Ni) and the crystal field splitting.