First-principles study on the electronic structure and optical properties of RDX

Abstract

Electronic structure and optical properties of RDX are calculated by the first-principle density function theory pseudopotential method. The calculated results show that RDX is an insulator with a band gap of 3.43 eV, that the valence band of RDX is mainly composed of C-2s, C-2p, N-2s, N-2p and O-2s, O-2p, and that the conduction bands are mainly composed of N-2p and O-2p. The static dielectric function ε1(0) is 1.38, the imaginary part of dielectric function has five peaks and the largest peak is at the position corresponding to 4.6 eV of photon energy. The electronic direct transitions for these peaks are analyzed in detail. The absorption, reflectivity and loss function of RDX are analyzed in terms of calculated band structure and density of states. The results indicate that the RDX is not sensitive to the optical absorption nor to reflectivity nor to energy loss.