Theoretical study of electronic structure, phase transition, elastic, and thermodynamic properties of ReN

Abstract Phase transition of rhenium mononitride (ReN) in NaCl, CsCl, zincblende (ZB), NbO, wurtzite (WZ), NiAs, WC, PtS, Pmn2 1 and Cmc2 1 structures have been studied by using the projector augmented wave method. It is found that NbO-type structure is the most stable. This conclusion is consistent with the report of Wang et al., while contrary to the results of Zhao et al., Chen et al., Asvini et al., and Hlynsson et al. The phase transition from NbO-type to NiAs-type occurs at ca. 52.8 GPa, which is also in good agreement with that of Wang et al. The elastic constants of NbO- and NiAs-type ReN under high pressure are calculated and found to be increased with the increasing pressures. At the same time, the ductile-brittle behavior is evaluated by Pugh's criteria. Also, we have predicted the density of states and Vickers hardness for NbO and NiAs types of ReN. Finally, the Debye temperature Θ D , thermal expansion α and heat capacity C V for NbO-type structure at high pressures are also derived through the quasi-harmonic Debye model.