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J Phys Condens Matter. 2010 Mar 10;22(9):095501. doi: 10.1088/0953-8984/22/9/095501. Epub 2010 Feb 10.

Designing materials for plasmonic systems: the alkali-noble intermetallics.

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Institute for Nanoscale Technology, Department of Physics and Advanced Materials, University of Technology, Sydney, 15 Broadway, NSW 2007, Australia.


We use electronic structure calculations based upon density functional theory to search for ideal plasmonic materials among the alkali-noble intermetallics. Importantly, we use density functional perturbation theory to calculate the electron-phonon interaction and from there use a first order solution to the Boltzmann equation to estimate the phenomenological damping frequency in the Drude dielectric function. We discuss the necessary electronic features of a plasmonic material and investigate the optical properties of the alkali-noble intermetallics in terms of some generic plasmonic system quality factors. We conclude that at low negative permittivities, KAu, with a damping frequency of 0.0224 eV and a high optical gap to bare plasma frequency ratio, outperforms gold and to some extent silver as a plasmonic material. Unfortunately, a low plasma frequency (1.54 eV) reduces its utility in modern plasmonics applications. We also discuss, briefly, the effect of local fields on the optical properties of these materials.

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