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 h ave been calculated using a scalar relativistic self-consistent augmen ted plane-wave method (SiNi3) or a self-consistent linear muffin-tin o rbital method in the atomic sphere approximation (Si2Ni and Si1.7Y) Th e x-ray photoemission valence band and soft-x-ray emission Si K beta a nd Ni L alpha spectra have been calculated by applying appropriate bro adening factors to the theoretical densities-of-states curves; in the case of the x-ray photoemission spectra, photoionization cross section s have been taken into account. Very good agreement is found between t he experimental x-ray photoemission and soft-x-ray emission spectra an d the simulated spectral curves.