Table of Contents
Journal of Ceramics
Volume 2013 (2013), Article ID 323018, 4 pages
http://dx.doi.org/10.1155/2013/323018
Research Article

Basic Elastic Properties Predictions of Cubic Cerium Oxide Using First-Principles Methods

Glenn Research Center, National Aeronautics and Space Administration, 21000 Brookpark Road, Cleveland, OH 44135, USA

Received 29 May 2012; Accepted 11 June 2012

Academic Editor: Young-Wook Kim

Copyright © 2013 Jon C. Goldsby. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Computational material methods were used to predict and investigate electrical and structural properties of cerium oxide (CeO2). Density functional theory was used to obtain the optimized crystal structure and simulate the material’s electronic and elastic responses. Oxygen to oxygen nearest neighbor distance is 2.628 Å, while oxygen to cerium distance is calculated to be 2.276 Å. The conduction band has a prominent set of bands, which exists between 6 and 17 eV. An indirect energy gap (6.04 eV) exists between the valence and conduction bands. The independent elastic constants allow a mechanical assessment on the suitability of cubic cerium oxide as a substrate for advanced electronic devices. The calculated results of phonon dispersion curves are also given.