Insights into the atomic and electronic structure triggered by ordered nitrogen vacancies in CrN

Zaoli Zhang, Hong Li, Rostislav Daniel, Christian Mitterer, and Gerhard Dehm
Phys. Rev. B 87, 014104 – Published 8 January 2013

Abstract

We report on the atomic and electronic structure of ordered nitrogen vacancies in CrN by using spherical aberration-corrected high-resolution transmission electron microscopy, electron energy-loss spectra, and ab initio calculations. The ordered nitrogen vacancies are identified to be distributed on {111} atomic planes. The vacancy concentrations were evaluated by quantitative high-resolution transmission electron microscopy. A direct consequence of the ordered nitrogen vacancies is a lattice shrinking leading to a reduced lattice constant, displaying a distorted CrN. The experimental measured lattice constant is quantitatively compared to the ab initio calculations. A relationship between the lattice constant and nitrogen vacancy concentration is theoretically and experimentally established, and quantitatively compared. The presence of the ordered N vacancies further induces the electronic changes as reflected in a very small core-level shift as well as a shift of the volume plasmon energy. Moreover, the change of the ionicity in CrN with nitrogen vacancy concentration is revealed. A direct relation between the covalent-ionic level of the bonding and the nitrogen vacancy concentration is shown.

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  • Received 29 July 2012

DOI:https://doi.org/10.1103/PhysRevB.87.014104

©2013 American Physical Society

Authors & Affiliations

Zaoli Zhang1, Hong Li1, Rostislav Daniel2, Christian Mitterer2, and Gerhard Dehm1,3

  • 1Erich Schmid Institute of Materials Science, Austrian Academy of Sciences, Leoben, Austria
  • 2Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, Austria
  • 3Department of Materials Physics, Montanuniversität Leoben, Leoben, Austria

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Issue

Vol. 87, Iss. 1 — 1 January 2013

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