Electronic structure and X-ray emission spectra of YS in comparison with NbC

Self-consistent calculations of the energy bandstructure of YS using the augmented plane wave method and the X alpha exchange potential are reported. The non-metal p/metal d interaction, discussed in terms of partial l-like charges, is found to be strongly reduced in YS compared with the isostructural and isoelectronic NbC. The S-K, S-LIII, Y-LIII, Y-MIII and Y-MV X-ray emission spectra are calculated on the basis of the bandstructure results. The closely related Y-LIII and Y-MIII spectra are predicted to be significantly different, owing to important matrix element effects.