Ab-initio calculations of electron energy loss spectroscopy spectra for VN/TiN composite layers

Abstract

The present work was supported by the 'Austrian NANO initiative' within the project 'NanoInterfaces'. It covers ab-initio computer simulations based on Density Functional Theory to model the finestructure of Electron Energy Loss Spectroscopy inner-shell excitations (Electron energy-Loss Near Edge Structure, ELNES), namely the nitrogen K-edge of two industrially important hard materials, TiN and V N.<br />ELNES has matured into a powerful tool to investigate material properties with nanometer spatial resolution. This work tests the sensitivity of the modelled spectra to changes of the local electronic structure induced by the introduction of vacancies, the variation of the lattice parameter and the proximity to an interface in V N/TiN and MgO/TiN bi-layers.