Abstract
First-principles calculations were carried out to investigate the structural and mechanical stability for the both phases of Mo2N. The results show that the tetragonal β-Mo2N phase is more thermodynamically stable depending on their low enthalpy of formation, while the cubic γ-Mo2N phase is more mechanically stable depending on their mechanical properties. Furthermore, the electronic properties are also described by analyzing the density of states and charge distribution, which are needed to successfully estimate the phase stability.
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