Structural, Mechanical, and Electronic Properties of Monoclinic N₂H₅N₃ Under Pressure

Structural, elastic, mechanical, and electronic properties of monoclinic N₂H₅N₃ at zero and high pressure have been investigated using the plane-wave ultrasoft pseudopotential method within the density-functional theory (DFT). The pressure dependences of structural parameters, elastic constants, mechanical properties, band gaps, and density of states of monoclinic N₂H₅N₃ have been calculated and discussed. The obtained results show that monoclinic N₂H₅N₃ is unstable at pressures exceeding the value 126.1 GPa. The ratio of B/G and the Cauchy’s pressure indicate that monoclinic N₂H₅N₃ behaves in ductile nature with pressure ranging from 0 to 200 GPa.