The structural, elastic, electronic and optical properties of transition metal nitrides XN (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) are investigated by ab initio Density Functional Theory (DFT) calculations. We find that all these XN compounds have negative heats of formation, indicating thermodynamic stability. In addition, their elastic properties results show good mechanical stability, indicating possible experimental synthesis. Band structures and density of states (DOS) analysis show that TiN, VN, CrN, CuN, CoN, NiN and ZnN are metallic, whilst MnN and FeN are half-metallic, with ScN being semiconducting. The electron charge density analysis shows charge transfer from X to N due to their electronegativity. Furthermore, analysis of the optical properties of XN compounds show that ZnN and NiN possesses the highest reflectivity and have the strongest absorption in the energy range of 0–61 eV. In addition, the plasma frequencies in these XN compounds can change from metallic to dielectric response if the incident light can be increased above 61 eV.

通过从头算密度泛函理论 (DFT) 计算研究过渡金属氮化物 XN（X = Sc、Ti、V、Cr、Mn、Fe、Co、Ni、Cu 和 Zn）的结构、弹性、电子和光学性质。我们发现所有这些 XN 化合物都具有负的形成热，表明热力学稳定性。此外，它们的弹性性能结果显示出良好的机械稳定性，表明可能的实验合成。能带结构和态密度 (DOS) 分析表明，TiN、VN、CrN、CuN、CoN、NiN 和 ZnN 是金属的，而 MnN 和 FeN 是半金属的，而 ScN 是半导体的。电子电荷密度分析表明，由于它们的电负性，电荷从 X 转移到 N。此外，XN 化合物的光学性质分析表明，ZnN 和 NiN 具有最高的反射率，并且在 0-61 eV 的能量范围内具有最强的吸收。此外，如果入射光可以增加到 61 eV 以上，这些 XN 化合物中的等离子体频率可以从金属响应变为介电响应。