The Ferromagnetism Stability Induced by (Ti, V, and Cr)-Doped LiMgN Alloy for the Spintronic Application: First-Principle Calculations

In this paper, the LiMg 0.95 TM 0.05 N alloy (TM=Ti, V, and Cr) undergo the Korringa-Kohn-Rostoker framework and “coherent potential approximation” to examine the magnetic and electronic behaviors, based on the MACHIKANEYAMA2002v09 program. In LiMg 0.95 TM 0.05 N alloy, the N ions around TM ions form a zinc-blende structure crystal field, which causes the Ti[d], V[d], and Cr[d] orbitals to split into the lower doubly degenerate e g ( dx 2 -y 2 , dz 2 ) and higher triply degenerate t 2 g ( d xy , d yz , d xz ) states. The “electron spin polarization ( P )” of TM[d] is around the Fermi energy ( E f ) and exhibits the half metallic characteristic, and the ferromagnetic stability is depicted in LiMg 0.95 TM 0.05 N. Also, the computed magnetic and the Curie temperature are valuable at room temperature as promised ferromagnetic material. The obtained values are 541.05 and 453.23 K connected to LiMg 0.95 V 0.05 N and LiMg 0.95 Cr 0.05 N, respectively. For the LiMg 0.95 TM 0.05 N alloy, the exchange splitting ∆ Ex TM is larger than the crystal field splitting ∆ CR TM , where ∆ Ex Cr > ∆ Ex V > ∆ Ex Ti and ∆ CR Cr > ∆ CR V > ∆ CR Ti . Also, total spin moment is arranged as follows: M LiMg 0.95 Cr 0.05 N Total > M LiMg 0.95 V 0.05 N Total > M LiMg 0.95 Ti 0.05 N Total .