Fig. 3: Modelling approach and calculated dielectric functions for the Au-Co nanoalloys. | Nature Communications

Fig. 3: Modelling approach and calculated dielectric functions for the Au-Co nanoalloys.

From: Accurate prediction of the optical properties of nanoalloys with both plasmonic and magnetic elements

Fig. 3

a–c Schematic depiction of the procedure for modelling the optical properties of Au-Co alloy samples: (a) optimization of U by modelling the experimental dielectric function of pure Au and Co (yellow: Au; blue: Co); b DFT + U calculation of the dielectric functions of the Au-Co alloys with the same composition of the experimental samples; c Mie theory calculation (red) of the extinction of the colloid of Au-Co alloy NPs (black) using the computed dielectric functions for the alloy, the experimental dielectric function of the solvent and the size distribution measured by electron microscopy. d ε’ and ε” obtained by DFT + U calculations with SRO- or SQS models, compared to the experimental value of pure Au (brown: Au(24)Co(8); blue: Au(26)Co(6); green: Au(28)Co(4); black: Au). e, f Plot of QLSP (e) and (ε’+2εm)2 + ε”2 (complete Fröhlich condition in a nanosphere, f) using the calculated dielectric functions for the Au-Co alloy and the experimental value for Au. Color in the graphs are brown (Au(24)Co(8)), blue (Au(26)Co(6)), green (Au(28)Co(4)), black (Au). Source data are provided as a Source Data file.

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