Abstract
Three ReN2 phases (Pbcn, C2/m and P4/mbm) are searched to be stable under different pressures by the swarm-intelligence-based CALYPSO method. Pressure-induced phase transitions from Pbcn phase to C2/m phase at 68.5 GPa and C2/m phase to P4/mbm phase at 138.8 GPa are firstly observed. The calculated results of density of state show all the three phases are metallic conductor. And elastic constant calculations confirm their mechanical stabilities. The high bulk and shear moduli of C2/m and P4/mbm phases indicate their high hardness. The total and partial electron densities of states and electron localization functions indicate that the covalent bonding of Re–N in ReN2 makes great contributions to the structural stability and high hardness.
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