First-Principles Study of Structural and Thermal of α-Ni4N

This paper reports a study on the structure and elastic properties of cubic α-Ni4N by performing first principles calculations within Generalized gradient approximation (GGA). The calculated lattice constant and elastic constants are in good agreement with the available experimental or theoretical value. The thermal properties including the bulk modulus, thermal expansion, Gruneisen parameter and Debye temperature have also been calculated within the quasi-harmonic Debye method.