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arXiv · 1211.0179

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

Mohammed S. H. Suleiman·Mahlaga P. Molepo·Daniel P. Joubert
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Abstract

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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Mohammed S. H. Suleiman, Mahlaga P. Molepo, Daniel P. Joubert. 2012-11-01. A theoretical investigation of structural, electronic and optical properties of bulk copper nitrides. https://doi.org/10.1016/j.jallcom.2018.04.036

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