Hydrostatic pressure effects on structural and electronic properties of TATB from first principles calculations

- Hydrostatic pressure effects on distribution total and deformation electronic density.
- The band structure of TATB was calculated within the G0W0 approximation.
- The lattice energy of the TATB was computed from first principles calculations.

The structural and electronic properties of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) has been investigated within the framework of density functional theory including van der Waals interactions. The predicted crystal structure compares well with the experimental results at the ambient pressure. The computed lattice parameters and lattice energy have good agreement with experimental data. We study on the structural and electronic properties of the TATB under the hydrostatic pressure of 0-40 GPa. In addition, the electronic structure of the TATB has been studied as a function of uniaxial compression. The isothermal equations of state calculated from the results show good agreement with experiment in the pressure intervals studied. We have also calculated the quasiparticle band structure of TATB with the G0W0 approximation.