Electronic structure of sub-stoichiometric titanium carbides, nitrides and carbonitrides: comparison of TB-LMTO calculations and valence XPS spectra

Abstract

In this work, sub-stoichiometric titanium carbides TiC 0.49, nitrides TiN 0.45 and carbonitrides TiC 0.35N 0.35 have been synthesized by multiple energy ion implantation at the surface of pure titanium. Changes in the binary and ternary alloy electronic properties versus defect impurity and vacancy concentrations have been studied by valence X-ray Photoemission Spectra (v-XPS). Moreover, self consistent Tight Binding-Linear Muffin Tin Orbital (TB-LMTO) calculations with empty spheres in place of the missing nitrogen and/or carbon atoms gives, among other information, the total density of occupied states in comparison with observed v-XPS.