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arXiv · 1301.5490

Structural, electronic and optical characterization of bulk platinum nitrides: a first-principles study

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

We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural preferences for these three stoichiometries were analyzed and equilibrium structural parameters were determined. We carefully investigated the band-structure and density of states of the relatively most stable phases. Further, GW_0 calculations within the random-phase approximation (RPA) to the dielectric tensor were carried out to derive their frequency-dependent optical constants of the most likely candidates for the true crystal structure. Obtained results were comprehensively compared to previous calculations and to experimental data.

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Mohammed S. H. Suleiman, Daniel P. Joubert. 2013-01-23. Structural, electronic and optical characterization of bulk platinum nitrides: a first-principles study. https://arxiv.org/abs/1301.5490

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