Structure-property correlation studies of alkaline-earth metal-azides M(N) (M = Sr, Ba).

Inorganic metal azides M(N) (M  =  Sr, Ba) and metal nitrates M(NO) (M  =  Sr, Ba) are interesting materials due to their wide range of industrial usefulness as gas generators, pyrotechnics, photo graphic materials and explosives. In this work, we explore the mechanical, vibrational (infrared, phonon dispersion), Born effective charge (BEC) and thermodynamic properties of these materials to understand the sensitivity correlation studies using plane wave pseudopotential method. As these materials are layered with crucial non bonding interactions, the generalized gradient approximation with Tkatchenko-Scheffler (for Sr(N)) and Ortmann-Bechstedt-Schmidt (for Ba(N)) dispersion correction methods are adopted to compute accurate ground state properties with norm-conserving pseudopotentials. The calculated lattice parameters, unit cell volumes, bond lengths are well reproduced with 1% deviation when compared to the experimental and previously reported theoretical data. The mechanical (single crystal, poly-crystalline elastic constants) property correlations corroborate with the experimental impact sensitivity trend. The vibrational, phonon dispersion spectra's, BEC's, thermodynamic properties calculated with density functional perturbative theory approach provide better conclusions about the dynamical stability and polarization (optical sensitivity) trends. From the BEC results we propose that M(NO) (M  =  Sr, Ba) materials may find various optical applications too. Overall, we tried to explain the crucial reasons for the differences in energetic properties of the studied materials.