Ferromagnetism properties of Carbon co-doped LiMg(Fe, Ni)P half Heusler using DFT method

Abstract

The aim of this investigation is to study the ferromagnetism and magnetic properties of LiMgP HH with double impurities, namely [Formula: see text]-2[Formula: see text] and (Fe and Ni)-3[Formula: see text], connected to LiMg[Formula: see text]Fe[Formula: see text]P[Formula: see text]C[Formula: see text] and LiMg[Formula: see text]Ni[Formula: see text]P[Formula: see text]C[Formula: see text]respectively. To achieve this, we perform KKR-CPA combined with GGA. The ferromagnetic stability of LiMg0P[Formula: see text]C[Formula: see text]is observed, where C-2[Formula: see text] is set on the spin-down of [Formula: see text][Formula: see text] connected to the half metallicity. In the case of LiMg[Formula: see text]Fe[Formula: see text]P alloy, the Fe-3[Formula: see text] states show a variation in the exchange splitting ([Formula: see text],[Formula: see text]) with respect to the spin-up [Formula: see text] and spin-down [Formula: see text]. The Fe-3[Formula: see text] states are located around the [Formula: see text][Formula: see text] and exhibit half-metallic characteristic. Similarly, the LiMg[Formula: see text]Ni[Formula: see text]P alloy also exhibits half metallic characteristic. The co-doped LiMg[Formula: see text]Fe[Formula: see text]P[Formula: see text]C[Formula: see text] and LiMg[Formula: see text]Ni[Formula: see text]P[Formula: see text]C[Formula: see text] alloys predict an improvement in magnetic properties due to the presence of carbon, resulting in hybridization between C-2[Formula: see text] and Fe-3[Formula: see text] in the valence band (VB) maximum and conduction band (CB) minimum on the minority states. Similarly, in the case of LiMg[Formula: see text]Ni[Formula: see text]P[Formula: see text]C[Formula: see text], hybridization occurs between C-2[Formula: see text] and Ni-3[Formula: see text] below [Formula: see text][Formula: see text] in the minority states, within the range of (−0.2 to 0 Ry) in the VB.