Mechanical and Electronic Properties of DNTF Crystals under Different Pressure

In the present study, the effects of pressure on the structure, elastic properties and electronic structure of DNTF compounds are studied using the first principles method. It is found that pressure has a great influence on lattice constants. When the pressure reaches 80 GPa, the structure of DNTF changes suddenly. The variation trend of C11, C22 and C33 values is consistent with that of pressure. In addition, pressure can improve the compressibility and shear resistance of the DNTF compound. The pressure can reduce the bandgap and further increases the charge density, causing DNTF to decompose and explode.