Structural, electronic and optical properties of gold nitrides

The atomic and electronic structures of AuN, AuN2 and Au3N are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures of these nitrides. Obtained data was fitted to Birch-Murnaghan third-order equation of state (EOS) so as to identify the most likely candidates for the true crystal structure in this subset of the infinite parameter space, and to determine their equilibrium structural parameters. The analysis of the electronic properties was achieved by the calculations of the band structure and the total and partial density of states (DOS). Some possible pressure-induced structural and electronic phase transitions have been pointed out. Further, we performed G(0)W(0) calculations within the the random-phase approximation (RPA) to the dielectric tensor to investigate the optical spectra. Obtained results were compared with theory and with experiment.