First Principles Calculation of Optical Properties of Transition Metals for Surface Plasmon Resonance Application

Optical properties of several transition metals, namely 3d (Fe, Ni, Co, Cu), 4d (Ru, Rh, Pd, Ag), and 5d (Os, Ir, Pt, Au) metals, for the application of surface plasmon resonance (SPR) were investigated. Using first-principles density functional theory method, we calculated the optical conductivities and the dielectric constant by including contributions from intraband and interband transitions. The calculated results for all systems reproduce the experimental trends qualitatively. The contribution of the Drude model is very dominant at low energy levels and gives a tail effect to the spectrum. Peaks in optical conductivity can be observed, which can be related to interband transitions. The SPR reflectance curve based on the Kretschmann configuration has further been simulated.