Description of polarons in ceria using Density Functional Theory

Castleton, C.W.M. ORCID: 0000-0001-6790-6569, Lee, A.L., Kullgren, J. and Hermansson, K., 2014. Description of polarons in ceria using Density Functional Theory. Journal of Physics: Conference Series, 526 (1), 012002. ISSN 1742-6596

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The performance of various density functional theory (DFT) functionals in reproducing the localization of Ce4f electrons to form polarons in cerium dioxide (ceria) is studied. It is found that LDA+U with U=6eV provides the best description, followed by GGA+U with U=5 eV. Hybrids perform worse, with PBE0 better than HSE06 and HSE03. It is also demonstrated that the improvement in the description of the polarons obtained from LDA+U and GGA+U is due primarily to the effect the U has on the filled Ce4f states, but the improvement obtained using the hybrids is primarily due to their effect on the empty states. This difference can be expected to strongly impact some detailed predictions for the properties of ceria obtained using the two classes of functional.

Item Type: Journal article
Publication Title: Journal of Physics: Conference Series
Creators: Castleton, C.W.M., Lee, A.L., Kullgren, J. and Hermansson, K.
Publisher: IOP Publishing
Date: 2014
Volume: 526
Number: 1
ISSN: 1742-6596
Divisions: Schools > School of Science and Technology
Record created by: Linda Sullivan
Date Added: 05 Apr 2016 10:31
Last Modified: 09 Jun 2017 14:00

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