Ab initio calculations for electronic and optical properties of explosive silver azide

We present electronic and optical properties which include energy bands, density of states, optical dielectric tensors, absorption coefficients and refractive indices of energetic materials AgN3 using full potential linearized augmented plane wave (FP-LAPW) method. In addition, band structure and electron momentum densities have been computed using linear combination of atomic orbitals (LCAOs) method. In the valence bands, strong hybridization between metal and azide ions is seen. AgN3 show considerable anisotropy in the linear optical properties. The origin of complex dielectric functions is explained in terms of interband transitions within energy bands. Decomposition of AgN3, on exposure of ultraviolet radiation leading to its explosive nature, is discussed in terms of absorption coefficients.

► The most accurate electronic and optical properties of AgN3 using FPLAPW–mBJ method. ► First ever band structure and Compton profiles using SOGGA within LCAO. ► The origin of complex dielectric functions is explained using energy bands. ► Explosive nature is discussed in terms of absorption coefficients.