DFT study on the structures and properties of 3-nitro-1,2,4-triazol-5-one crystals at high pressure

The geometries, lattice parameters, electronic structures, XRD spectra and optical properties of the 3-nitro-1,2,4-triazol-5-one (NTO) crystals at high pressure (2, 4, 6, 8 and 10 GPa) have been studied using density functional theory within the generalized gradient approximation implemented using ultrasoft pseudo-potentials. The computational results show that with increasing pressure, the NTO lattice parameters and hydrogen bonds lengths rapidly decrease and the geometries change very little. The total energy increases by approximately 27.543 eV from 0 to 10 GPa. NTO becomes increasingly conductive or metallic with increasing pressure, while the XRD peaks are shifted to greater angles and the absorption coefficient α( ω) increases.