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Potassium 1,1$'$-dinitroamino-5,5$'$ bistetrazolate (K$_2$DNABT) is anitrogen rich (50.3 $\%$ by weight, \ce{K2C2N12O4}) green primary explosivewith high performance characteristics namely velocity of detonation (D = 8.33km/s), detonation pressure (P = 31.7 GPa) and fast initiating power to replaceexisting toxic primaries. In the present work, we report density functionaltheory (DFT) calculations on structural, equation of state, vibrationalspectra, electronic structure and absorption spectra of K$_2$DNABT. We havediscussed the influence of weak dispersive interactions on structural andvibrational properties through the DFT-D2 method. We find anisotropiccompressibility (b $<$ a $<$ c) from pressure dependent structural properties.The predicted bulk modulus reveals that the material is harder than cyanurictriazide (\ce{C3N12}) and softer than lead azide (\ce{Pb(N3)2}). A completeassignment of all vibrational modes has been made and compared with theavailable experimental results. The calculated zone centre IR and Ramanfrequencies show a blue-shift which leads to a hardening of the lattice uponcompression. In addition, we have also calculated the electronic structure andabsorption spectra using the recently developed Tran Blaha-modified BeckeJohnson potential. It is found that K$_2$DNABT is a direct band gap insulatorwith a band gap of 3.87 eV and the top of the valence band mainly dominated by$2p$-states of oxygen and nitrogen atoms. K$_2$DNABT exhibits mixed ionic(between potassium and tetrazolate ions) and covalent character withintetrazolate molecule. The presence of ionic bonding suggests that theinvestigated compound is relatively stable and insensitive than covalentprimaries. From the calculated absorption spectra, the material is found todecompose under ultra-violet light irradiation.

Structural stability, vibrational and bonding properties of potassium 1,1$'$-dinitroamino-5,5$'$ bistetrazolate: An emerging green primary explosive