Comparison of theoretical and experimental electronic distributions of Si-Ni and Si-Er alloys

The total and partial densities of states of SiNi3, Si2Ni and Si1.7Y have been calculated using a scalar relativistic self-consistent augmented plane-wave method (SiNi3) or a self-consistent linear muffin-tin orbital method in the atomic sphere approximation (Si2Ni and Si1.7Y) The x-ray photoemission valence band and soft-x-ray emission Si K beta and Ni L alpha spectra have been calculated by applying appropriate broadening factors to the theoretical densities-of-states curves; in the case of the x-ray photoemission spectra, photoionization cross sections have been taken into account. Very good agreement is found between the experimental x-ray photoemission and soft-x-ray emission spectra and the simulated spectral curves.