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arXiv · 1212.6507

Theoretical calculations on the structural, electronic and optical properties of bulk silver nitrides

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

We present a first-principles investigation of structural, electronic and optical properties of bulk crystalline Ag3N, AgN and AgN2 based on density functional theory (DFT) and many-body perturbation theory. The equation of state (EOS), energy-optimized geometries, cohesive and formation energies, and bulk modulus and its pressure derivative of these three stoichiometries in a set of twenty different structures have been studied. Band diagrams and total and orbital-resolved density of states (DOS) of the most stable phases have been carefully examined. Within the random-phase approximation (RPA) to the dielectric tensor, the single-particle spectra of the quasi electrons and quasi holes were obtained via the GW approximation to the self-energy operator, and optical spectra were calculated. The results obtained were compared with experiment and with previously performed calculations.

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Mohammed S. H. Suleiman, Daniel P. Joubert. 2012-12-28. Theoretical calculations on the structural, electronic and optical properties of bulk silver nitrides. https://doi.org/10.1002/pssb.201552422

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