ELECTRONIC-STRUCTURE OF SUB-STOICHIOMETRIC TITANIUM CARBIDES, NITRIDES AND CARBONITRIDES - COMPARISON OF TB-LMTO CALCULATIONS AND VALENCE XPS SPECTRA

In this work, sub-stoichiometric titanium carbides TiC0.49, nitrides T iN0.45 and carbonitrides TiC0.35N0.35 have been synthesized by multipl e energy ion implantation at the surface of pure titanium. Changes in the binary and ternary alloy electronic properties versus defect impur ity and vacancy concentrations have been studied by valence X-ray Phot oemission Spectra (V-XPS). Moreover, self consistent Tight Binding-Lin ear Muffin Tin Orbital (TB-LMTO) calculations with empty spheres in pl ace of the missing nitrogen and/or carbon atoms gives, among other inf ormation, the total density of occupied states in comparison with obse rved V-XPS. (C) 1997 Elsevier Science S.A.