Structural Transformations and Absorption Properties of Crystalline4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane under High Pressures

The results indicate that the PW91-OBS is the best functional for studying 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane (TEX). As the pressure increases, the lattice of parameters, band gap, density of states and absorption spectra change regularly except for 203 GPa, where TEX begins to decompose and form the N1-N1’ new bond. An analysis of the band gap and density of states indicates that TEX becomes more and more sensitive under compression. The absorption spectra show that TEX has relatively high optical activity with increasing pressure.