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.

中文翻译：

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Mn掺杂Ni3XN(X=Al, Cu, In)化合物结构、电子和磁性能的第一性原理研究

摘要 利用密度泛函理论研究了反钙钛矿 Ni3XN (X: Al, Cu, In) 的结构、弹性、电子和磁性能。计算出的晶格参数与实验或经验值一致。分析表明，Ni3AlN、Ni3InN、Ni3CuN是明显的韧性材料，具有类金属结合。电子能带结构显示出金属导电性。可以看出，Ni-3d、Mn-3d 和 N-2p 态在费米能级上占主导地位。Mn 掺杂不仅会改变费米能，还会改变 Ni3XN 化合物的磁性。计算结果表明，Ni2·5Mn0·5AlN、Ni2·5Mn0·5CuN和Ni2·5Mn0·5InN为亚铁磁性，其晶胞磁矩分别为2.38μB、7.48μB和5.40μB。