ELECTRONIC-STRUCTURE OF NONSTOICHIOMETRIC TRANSITION-METAL CARBIDES -A COMPARISON OF THEORY WITH XPS, EELS AND XANES SPECTRA

The method of local coherent potential in the frame of multiple scatte ring theory was applied to calculate the electron structure of nonstoi chiometric carbides. The muffin-tin aproximation of the crystalline po tential was used. The calculations were carried out for percentage of carbon vacancies: 0, 17 and 33%. The influence of displacement of atom s on electron density of states (DOS) distribution has been determined . The partial and total DOS calculated from filled and empty electron bands were used to find the theoretical form of XPS, EELS and XANES sp ectra. The comparison with experimental spectra has shown the satisfac tory agreement of our calculations with experiment.