Abstract
ABSTRACTBased on the swarm-intelligence-based CALYPSO method the NbO, R3m and NiAs phases for ReN are predicted. The R3m phase of ReN at high pressure is firstly found. The structural, mechanical and electronic properties of ReN with the three phases are studied systematically. Moreover, it is also firstly found that pressure stimulated ReN to undergo twice phase transitions, from NbO to R3m phase at 43.3 GPa and from R3m to NiAs phase at 53.6 GPa. The three phases of ReN are verified to be mechanically stable and a promising low-compressible material at ambient conditions. According to the electron density of states and electron localization functions we have found that their structural stability and high hardness is on account of the strong covalent bonding of Re-N and N-N.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
