Structural, electronic, magnetic, elastic and thermodynamic properties of Ni4N anti-perovskite

We have analyzed the structural, electronic, magnetic, elastic and phonon properties of Ni4N 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 Ni4N. The investigated elastic constants, phonon dispersion and density phonon states showed that the Ni4N compound is mechanically and dynamically stable. We also found that the Ni4N 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 Ni4N obtained by Monte Carlo simulation are highly in agreement with the 3D-Ising model around the critical temperature TC. The obtained value of TC agrees reasonably well with available experimental and theoretical works.