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

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 A, while oxygen to cerium distance is calculated to be 2.276 A. 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.