This paper presents first principles calculations of paramagnetic cubic CrNx with the aim to provide deeper insight into recently published transmission electron microscopy-based study on this material. Among several types of point defects which may result in N-deficient material, N vacancy is found to be energetically preferred to Cr interstitial and anti-sites. Electron Energy Loss Near Edge Structure of N K-edge transition is calculated for various concentrations of N vacancies in CrNx, yielding the same trends as experimentally observed. Analysis of the electronic structure reveals decreased charge transfer from Cr sites with increased N vacancy content, hence increasing the metallic character of the defected material. Finally, the electronic structure is found to be strongly dependent on the local environment (i.e. presence of the N vacancies).
@article{arxiv.1410.0758,
title = {Impact of point defects on the electronic structure of paramagnetic CrN},
author = {David Holec and Liangcai Zhou and Zaoli Zhang and Paul H. Mayrhofer},
journal= {arXiv preprint arXiv:1410.0758},
year = {2014}
}