Narrow Results

The aim of this investigation is to study the ferromagnetism and magnetic properties of LiMgP HH with double impurities, namely $C$-2$p$ and (Fe and Ni)-3$p$, connected to LiMg${}_{0.95}$Fe${}_{0.05}$P${}_{0.95}$C${}_{0.05}$ and LiMg${}_{0.95}$Ni${}_{0.05}$P${}_{0.95}$C${}_{0.05,}$respectively. To achieve this, we perform KKR-CPA combined with GGA. The ferromagnetic stability of LiMg₀P${}_{0.95}$C${}_{0.05}$is observed, where C-2$p$ is set on the spin-down of $E$${}_F$ connected to the half metallicity. In the case of LiMg${}_{0.95}$Fe${}_{0.05}$P alloy, the Fe-3$d$ states show a variation in the exchange splitting ($t_2^{+}$,$t_2^{-}$) with respect to the spin-up ${}^{(\uparrow )}$ and spin-down ${}^{(\downarrow )}$. The Fe-3$d$ states are located around the $E$${}_F$ and exhibit half-metallic characteristic. Similarly, the LiMg${}_{0.95}$Ni${}_{0.05}$P alloy also exhibits half metallic characteristic. The co-doped LiMg${}_{0.95}$Fe${}_{0.05}$P${}_{0.05}$C${}_{0.05}$ and LiMg${}_{0.95}$Ni${}_{0.05}$P${}_{0.95}$C${}_{0.05}$ alloys predict an improvement in magnetic properties due to the presence of carbon, resulting in hybridization between C-2$p$ and Fe-3$d$ in the valence band (VB) maximum and conduction band (CB) minimum on the minority states. Similarly, in the case of LiMg${}_{0.95}$Ni${}_{0.05}$P${}_{0.95}$C${}_{0.05}$, hybridization occurs between C-2$p$ and Ni-3$d$ below $E$${}_F$ in the minority states, within the range of (−0.2 to 0 Ry) in the VB.