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.