Pressure induced tetragonal to monoclinic transition in RbN < inf > 3 < /inf > studied from first principles theory

Abstract

Alkali metal azides are well known for their application as explosives and gas generators. They are used as precursors in synthesis of polymeric nitrogen, an ultimate green high energy density material. Among the alkali metal azides, rubidium azide RbN3 crystallizes in tetragonal structure with linear azide ions arranged in layers and binds through weak dispersive interactions. In this present work, we have studied the structural stability, electronic structure and optical properties of solid RbN3 by using van der Waals corrected density functional theory. We find that the ambient tetragonal structure undergoes a structural transition to monoclinic structure at 0.72 GPa, which is in good agreement with the experimental transition pressure of less than 1 GPa. The phonon frequencies at the gamma point are calculated and found that the lattice mode Eg softens under pressure which may supports the structural phase transition. The electronic band structure and optical properties are calculated by using Tran Blaha-modified Becke Johnson (TB-mBJ) functional and found that solid RbN3 is an insulator with a gap of 5.976 eV and the optical absorption starts with the UV light of wave length 207.5 nm. © 2014 AIP Publishing LLC.