First-principles study of the pressure effects on the structural and electronic properties of crystalline organic azide C10H8N6O4

Аннотация

Within the density functional theory with regard to the dispersion interaction the crystal structure parameters of organic C₁₀H₈N₆O₄ azide are determined. The pressure effect in the range 0-20 GPa on its structural and electronic properties is studied. Parameters of the equation of state in the Vinet and Birch–Murnaghan models are determined. Within the quasi-particle method (G₀W₀) the energy band structure is calculated. It is shown that the hydrostatic pressure of 20 GPa results in the approach of planes of C₁₀H₈N₆O₄ molecules and their shift relative to each other. This is accompanied by a broadening of the upper valence bands and a decrease in the band gap from 5.07 eV to 3.97 eV.