Sunday, November 4, 2012

1211.0179 (Mohammed S. H. Suleiman et al.)

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

Mohammed S. H. Suleiman, Mahlaga P. Molepo, Daniel P. Joubert
We present a detailed first-principles DFT study of the equation of state (EOS), energy-optimized geometries, phase stabilities and electronic properties of bulk crystalline Cu3N, CuN and CuN2 in a set of twenty different structural phases. We analyzed different structural preferences for these three stoichiometries and determined their equilibrium structural parameters. Band-structure and density of states of the relatively most stable phases were carefully investigated. Further, we carried out GW0 calculations within the random-phase approximation (RPA) to the dielectric tensor to investigate the optical spectra of the experimentally synthesized phase Cu3N(D0_9). Obtained results are compared with experiment and with previous calculations.
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