Combined ab-initio and N-K, Ti-L2,3, V-L2,3 electron energy-loss near edge structure studies for TiN and VN films

Abstract

AbstractIn this work we examined the electronic structure of well-defined TiN/VN bilayers grown on a MgO(100) substrate by both experimentation and calculation. The electron energy-loss spectra were taken in transmission electron microscopes equipped with and without a monochromator. The experimental studies reveal nearly stoichiometric phases with atomic ratios Ti/N of 1.1 ± 0.1 and V/N of 1.2 ± 0.1. The comparison of the electron energy-loss near-edge structures of the N-K, Ti-L2,3, and V-L2,3 spectra with the theoretically calculated partial density of states using density functional theory revealed that core hole effects must be included. The calculations indicate that the N-K edge is sensitive to vacancies in the sublattice of VN. Thus, the N-K edge may be used as a fingerprint when studying non-stoichiometric or diffusional phenomena.