Electronic structure and optical properties of crystalline strontium azide and barium azide by ab initio pseudopotential plane-wave calculations

Detailed ab initio studies on the electronic structure and optical properties of crystalline strontium azide and barium azide have been performed using density functional theory (DFT) within the generalized gradient approximation (GGA). Relaxed crystal structures compare well with experimental data. An analysis of electronic structure, charge transfer, and bond order shows that the two azides are mainly ionic compounds. Our calculated optical properties are found to be in good agreement with available experimental data. The absorption spectra of the two azides show a number of absorption peaks in the fundamental absorption region. The photoconductivity spectra display a broad photocurrent response in the fundamental absorption region. The density of states of the two azides reveal the effects of the metal states on the valence electron of the azide group, and so are correlated with their thermal decomposition.