High-pressure behavior of TATB crystal by density functional theory

TATB is not only an important insensitive explosive but also a prototype of layered molecular crystal with hybrid van der Waals and hydrogen bonding intermolecular interaction. Using density functional theory with local density approximation (LDA) and generalized gradient approximation (GGA), we have performed a comparative study on the TATB crystal under hydrostatic pressure up to 10GPa. The P–VP–V curves from LDA calculations are in better agreement with the experimental data than the GGA results. The pressure-induced variations of intramolecular and intermolecular geometry were investigated, and the high-pressure effect on the electronic band gap was discussed.