Theoretical calculations on the structural, electronic and optical   properties of bulk silver nitrides
  We present a first-principles investigation of structural, electronic and optical properties of bulk crystalline Ag3N, AgN and AgN2 based on density functional theory (DFT) and many-body perturbation theory. The equation of state (EOS), energy-optimized geometries, cohesive and formation energies, and bulk modulus and its pressure derivative of these three stoichiometries in a set of twenty different structures have been studied. Band diagrams and total and orbital-resolved density of states (DOS) of the most stable phases have been carefully examined. Within the random-phase approximation (RPA) to the dielectric tensor, the single-particle spectra of the quasi electrons and quasi holes were obtained via the GW approximation to the self-energy operator, and optical spectra were calculated. The results obtained were compared with experiment and with previously performed calculations. 
Mohammed S. H. Suleiman and Daniel P. Joubert
cond-mat.mtrl-sci