Quantum mechanical ab initio calculations of the structural, electronic and optical properties of bulk gold nitrides

摘要

In the present work, the atomic and the electronic structures of Au3N, AuNand AuN2 are investigated using first-principles density-functional theory(DFT). We studied cohesive energy vs. volume data for a wide range of possiblestructures of these nitrides. Obtained data was fitted to a Birch-Murnaghanthird-order equation of state (EOS) so as to identify the most likelycandidates for the true crystal structure in this subset of the infiniteparameter space, and to determine their equilibrium structural parameters. Theanalysis of the electronic properties was achieved by the calculations of theband structure and the total and partial density of states (DOS). Some possiblepressure-induced structural phase transitions have been pointed out. Further,we carried out GW0 calculations within the random-phase approximation (RPA) tothe dielectric tensor to investigate the optical spectra of the experimentallysuggested modification: Au3N(D0_9). Obtained results are compared withexperiment and with some available previous calculations.