ABSTRACT

We have analyzed the structural, electronic, magnetic, elastic and phonon properties of $N{i}_{4}N$ anti-perovskite by using density functional theory (DFT) based on the generalized gradient approximation scheme and Monte Carlo simulations within the Ising model. The structural investigation exposes the ferromagnetic configuration stability of the compound. Also, the density of states (DOS) and band structure calculations show a metallic behavior of $N{i}_{4}N$. The investigated elastic constants, phonon dispersion and density phonon states showed that the $N{i}_{4}N$ compound is mechanically and dynamically stable. We also found that the $N{i}_{4}N$ is ductile from the Poisson's ratio, Pugh's ratio and Cauchy pressure. The thermodynamic parameters like heat capacity, Debye and melting temperature have also been calculated. The critical exponents of $N{i}_{4}N$ obtained by Monte Carlo simulation are highly in agreement with the 3D-Ising model around the critical temperature $T_{\mathrm{C}}$. The obtained value of $T_{\mathrm{C}}$ agrees reasonably well with available experimental and theoretical works.

摘要

我们分析了材料的结构、电子、磁、弹性和声子特性。 $N{\mathrm{一世}}_{4}N$通过使用基于广义梯度近似方案的密度泛函理论 (DFT) 和 Ising 模型内的 Monte Carlo 模拟来反钙钛矿。结构研究揭示了该化合物的铁磁构型稳定性。此外，态密度 (DOS) 和能带结构计算显示出金属行为$N{\mathrm{一世}}_{4}N$. 研究的弹性常数、声子色散和密度声子态表明$N{\mathrm{一世}}_{4}N$复合材料具有机械和动态稳定性。我们还发现，$N{\mathrm{一世}}_{4}N$从泊松比、普格比和柯西压力可延展。还计算了热力学参数，如热容、德拜和熔化温度。的关键指数$N{\mathrm{一世}}_{4}N$ Monte Carlo 模拟获得的温度与临界温度附近的 3D-Ising 模型高度一致 ${吨}_{\mathrm{C}}$. 得到的值${吨}_{\mathrm{C}}$ 与现有的实验和理论工作相当吻合。