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

Younes Ziat

Engineering and Applied Physics Team (EAPT), Sultan Moulay Slimane University, Beni Mellal, Morocco

E-mail Address: ziat.estbm@gmail.com

Corresponding author.

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Zakaryaa Zarhri

CONACYT-Faculty of Chemical Sciences and Engineering, (UAEM), Cuernavaca, Morelos, Mexico

E-mail Address: z.zarhri@gmail.com

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Hamza Belkhanchi

Engineering and Applied Physics Team (EAPT), Sultan Moulay Slimane University, Beni Mellal, Morocco

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, and

Luis Cisneros-Villalobos

Faculty of Chemical Sciences and Engineering, (UAEM), Cuernavaca, Morelos, Mexico

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https://doi.org/10.1142/S1793604723500170Cited by:2 (Source: Crossref)

Abstract

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 $^{(↑)}$ and spin-down $^{(↓)}$ . 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.

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