Calculation of the X-ray emission spectra of VC and VN

From self-consistent band structure calculations using the 'augmented plane wave'(APW) method, the density of states can be decomposed into local partial (according to azimuthal quantum number l) components, the l-character densities. Within the APW formalism the intensity of X-ray emission spectra is determined by radial transition probabilities and l-character densities of such valence states, which reside inside the same atomic sphere as the core vacancy and whose quantum number l differs by +-1 from the one corresponding to the core state. By taking into account lifetime broadening of the core and valence states and also the instrumental broadening the computed spectra (non-metal K-, vanadium K- and Lsub(III)-spectra) agree well with experiment. (orig.)