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We present a detailed first-principles DFT study of the equation of state(EOS), energy-optimized geometries, phase stabilities and electronic propertiesof bulk crystalline Cu3N, CuN and CuN2 in a set of twenty different structuralphases. We analyzed different structural preferences for these threestoichiometries and determined their equilibrium structural parameters.Band-structure and density of states of the relatively most stable phases werecarefully investigated. Further, we carried out GW0 calculations within therandom-phase approximation (RPA) to the dielectric tensor to investigate theoptical spectra of the experimentally synthesized phase Cu3N(D0_9). Obtainedresults are compared with experiment and with previous calculations.

A theoretical investigation of structural, electronic and optical properties of bulk copper nitrides