First-principles study of the structural, electronic, and magnetic properties of Mn-doped Ni3XN(X=Al, Cu, In) compounds

Abstract Density functional theory is used to investigate the structural, elastic, electronic and magnetic properties of the anti-perovskite Ni3XN (X: Al, Cu, In). The calculated lattice parameters are found consistent with the experimental or empirical values. The analysis shows that Ni3AlN, Ni3InN, and Ni3CuN are obviously ductile materials, and they possess metallic-like bonding. The electronic band structures show metallic conductivity. It is seen that Ni-3d, Mn-3d and N-2p states dominate the total DOS at the Fermi level. Mn-doping not only changes the Fermi energy, but also changes the magnetic properties of the Ni3XN compounds. The calculated results show that Ni2·5Mn0·5AlN Ni2·5Mn0·5CuN and Ni2·5Mn0·5InN are ferrimagnetic, their unit cell magnetic moments are 2.38μB, 7.48μB, and 5.40μB, respectively.