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

Abstract

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-L_III, Y-L_III, Y-M_III and Y-M_V X-ray emission spectra are calculated on the basis of the bandstructure results. The closely related Y-L_III and Y-M_III spectra are predicted to be significantly different, owing to important matrix element effects.