Influence of nitrogen vacancies on the NK-ELNES spectrum of titanium nitride

We studied the influence of nitrogen vacancies on the nitrogen K-edge energy-loss near-edge-structure (ELNES) spectra of TiNx, as seen by first-principles band structure calculations. We find that the nitrogen K-ELNES is highly sensitive to the interaction between the vacancy site and the excited atom. Changes in the ELNES are observed only when a N vacancy occurs at the second nearest neighbor site of the excited atom, a fact which can be interpreted as arising from effects exerted by the local electronic structure around the N vacancy. (c) 2004 Elsevier B.V. All rights reserved.