Transition metal nitrides possess important properties of interest such as superconductivity, high hardness, optical, electronic and magnetic among others which are relevant for technological applications. In this study, structural and magnetic properties of nitrides of iron and nickel have been investigated using generalized gradient approximation of Perdew–Burke–Ernzerhof revised for solids (GGA-PBEsol) as implemented in Quantum Espresso, a density functional theory based computational software package. The compounds were considered in the zinc blende face centered cubic (FCC), hexagonal closed packed (HCP) and primitive tetragonal structures and the results revealed that FeN and NiN energetically prefer zinc blende FCC structure. The results of spin polarized calculation indicated that FeN exhibited non-magnetic properties only in the zinc blende FCC structure and a magnetic moment of 2.17 μ _B and 3.18 μ _B per formula units in the HCP and primitive tetragonal structures respectively, whereas NiN was non-magnetic for the three crystal structures.

过渡金属氮化物具有重要的重要特性，例如超导性，高硬度，光学，电子和磁性等，这些特性与技术应用有关。在这项研究中，已经对Perdew-Burke-Ernzerhof对固体进行了修订的广义梯度近似法（GGA-PBEsol）进行了研究，研究了铁和镍的氮化物的结构和磁性，该梯度近似法在基于密度泛函理论的计算软件包Quantum Espresso中实现。认为这些化合物存在于锌共混物面心立方（FCC），六边形密堆积（HCP）和原始四方结构中，结果表明FeN和NiN在能量上更偏爱锌共混物FCC结构。μ _乙和3.18 μ _乙分别在HCP每式的单元和简单四方结构，而NIN是非磁性的三个晶体结构。