Structural, elastic, optical properties and quasiparticle band structure of solid cyanuric triazide

Abstract

In this letter, we report the structural, elastic, and quasiparticle band structure of cynauric triazide. The structural properties using a dispersion corrected method to treat van der Waals (vdW) forces offers a significant improvement in the description of the ground state properties. The predicted bulk modulus from the equation of state and the elastic constants are consistent and the magnitude lies in the order of secondary explosives. Then, the G${}_0$W${}_0$ approximation is used to study the band structure and an indirect band gap of 6.33 eV is obtained. Finally, we have calculated the optical and detonation characteristics at ambient pressure.

arXiv comment5 figures

References in corpus (4)

• Implementation of an all-electron GW approximation based on the PAW method without plasmon pole approximation: application to Si, SiC, AlAs, InAs, NaH and KH
• A DFT study of structural, dynamical properties and quasiparticle band structure of solid nitromethane
• Structural, vibrational, and quasiparticle band structure of 1, 1 - diamino-2, 2 - dinitroethelene from ab-initio calculations
• Computational study of structural, electronic and optical properties of crystalline NH${}_4$N${}_3$

Cited by in corpus (2)

• Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids
• Structural stability, vibrational and bonding properties of potassium 1,1${}^{\prime }$-dinitroamino-5,5${}^{\prime }$ bistetrazolate: An emerging green primary explosive