X-ray spectra and electronic energy structure of carboaluminides Ti-Al-C

The electronic energy structure, TiL2,3 X-ray emission, and TiL2,3 XANES spectra of diamond and titanium carboaluminides Ti-Al-C are calculated by the local coherent potential method in terms of multiple scattering theory. The cluster version of the MT approximation is used to calculate the crystal potential. The electronic energy structures of diamond and the ternary and binary titanium carbide systems are compared in a single approximation. The broadening of the hybridized band in Ti-Al-C is discussed and compared with the experimental CKalpha emission spectra. The specifics of chemical binding in the compounds is explained by delocalization of the carbon sp(3) configuration and formation of a metal bond in carboaluminides.