In this report, we have applied the muffin tin orbital method within full-potential linearized augmented plane wave approximation to investigate the intricate details of the electronic structure, elastic properties and magnetism of antiperovskite compounds Co₃XN with X = Rh, Pd and Sn. The detailed analysis of the electronic structure calculations using various chemical bonding indicators suggest the covalent hybridization of the electronic states associated with Co (the high valency transition element) and the X atom (low valency transition element) as the significant interaction liable for the exhibition of the octahedral symmetry by these alloys. The large magnetic moments of Co₃RhN, Co₃PdN and Co₃PtN are observed to be 6.20 μB, 5.20 μB and 6.21 μB, respectively; with a net magnetic moment of around 4.7 μB contributed by Co atoms in each compound. The direct exchange between Co and X atoms and indirect interaction between Co and Co via N atoms is responsible for its ferromagnetic character. The influence of the strain on the overall magnetism and relative atomic moments in the unit cell is also investigated. The anisotropic nature of these alloys and the mechanical properties like ductility increases from Rh > Pd > Pt. Also, the Debye temperatures of Co₃RhN, Co₃PdN and Co₃PtN are calculated to be 702 K, 689 K and 606 K, respectively.

在本报告中，我们在全电位线性化增强平面波近似中应用了松饼锡轨道方法，以研究X = Rh，Pd和Sn的抗钙钛矿化合物Co ₃ XN的电子结构，弹性和磁性的复杂细节。使用各种化学键合指标对电子结构计算进行的详细分析表明，与Co（高价过渡元素）和X原子（低价过渡元素）相关的电子态的共价杂化是构成展览的重要相互作用。这些合金的八面体对称性。Co ₃ RhN，Co ₃ PdN和Co ₃的大磁矩观察到PtN分别为6.20μB，5.20μB和6.21μB；每个化合物中的Co原子贡献的净磁矩约为4.7μB。Co和X原子之间的直接交换以及通过N原子在Co和Co之间的间接相互作用是其铁磁特性的原因。还研究了应变对晶胞中整体磁性和相对原子矩的影响。这些合金的各向异性和机械性能（如延展性）从Rh> Pd> Pt开始增加。另外，Co ₃ RhN，Co ₃ PdN和Co ₃ PtN的德拜温度经计算分别为702 K，689 K和606K 。