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Basic Elastic Properties Predictions of Cubic Cerium Oxide Using First-Principles Methods
Author
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-4, 4 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-07-19
Country of Publication
Egypt
No. of Pages
4
Main Subjects
Engineering Sciences and Information Technology
Abstract EN
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.
American Psychological Association (APA)
Goldsby, Jon C.. 2012. Basic Elastic Properties Predictions of Cubic Cerium Oxide Using First-Principles Methods. Journal of Ceramics،Vol. 2013, no. 2013, pp.1-4.
https://search.emarefa.net/detail/BIM-463415
Modern Language Association (MLA)
Goldsby, Jon C.. Basic Elastic Properties Predictions of Cubic Cerium Oxide Using First-Principles Methods. Journal of Ceramics No. 2013 (2013), pp.1-4.
https://search.emarefa.net/detail/BIM-463415
American Medical Association (AMA)
Goldsby, Jon C.. Basic Elastic Properties Predictions of Cubic Cerium Oxide Using First-Principles Methods. Journal of Ceramics. 2012. Vol. 2013, no. 2013, pp.1-4.
https://search.emarefa.net/detail/BIM-463415
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-463415