Regensburg 2016 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 11: Topical session: Integrated computational materials engineering for design of new materials III
MM 11.4: Talk
Monday, March 7, 2016, 17:00–17:15, H39
First-principles study of the colour and reflectivity of metals — •Gianluca Prandini1,2 and Nicola Marzari1,2 — 1THEOS, EPF Lausanne, Switzerland — 2NCCR MARVEL, EPF Lausanne, Switzerland
Gold and copper are the only two elemental metals to show a characteristic colour due to the presence of a drop of the reflectivity curve in the visible range. Reflectivities of all other metals are in general high and flat for all visible frequencies, making they appear shiny and silvery white. Nowadays, with state-of-the-art theoretical methods, it is possible to calculate colour and reflectivity of a material by means of first-principles simulations and, as a practical consequence, predict or design the colour of new alloys. I will show and discuss the results obtained for the reflectivity and colour of elemental metals and of some simple metallic binary alloys. The approach followed for the calculation of the dielectric function is the random-phase approximation (RPA) starting from band structures obtained at the density functional theory (DFT) level using the computationally inexpensive PBE exchange-correlation functional. These results are important in order to establish the computational framework for high-throughput screening of the optical properties of novel metallic alloys.