Electronic energy bands and optical properties of Ir and Pt

Abstract

Electronic energy bands of the FCC transition metals Ir and Pt have been calculated by the KKR method for a large number of k points inside the Brillouin zone in the energy range 0.-35 eV. The method of Segall and Yang (1980) was used for efficient calculation of the structure constants. Gaspar's (1954) universal potential and l-dependent muffin-tin constants have been used to obtain the correct positioning of the d bands. From the band structure so obtained, the density of states and epsilon ₂ spectra were calculated for both metals. The rich variety of structures found in the spectra was compared with the latest available experimental results. The agreement was found to be much better than other previous theoretical calculations. The structures have been successfully interpreted in terms of various band-to-band transitions inside the Brillouin zone.