B3LYP calculations of cerium oxides RID C-3994-2009

Kullgren, J., Castleton, C.W.M. ORCID: 0000-0001-6790-6569, Muller, C., Ramo, D.M. and Hermansson, K., 2010. B3LYP calculations of cerium oxides RID C-3994-2009. Journal of Chemical Physics, 132 (5). ISSN 0021-9606

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In this paper we evaluate the performance of density functional theory with the B3LYP functional for calculations on ceria (CeO2) and cerium sesquioxide (Ce2O3). We demonstrate that B3LYP is able to describe CeO2 and Ce2O3 reasonably well. When compared to other functionals, B3LYP performs slightly better than the hybrid functional PBE0 for the electronic properties but slightly worse for the structural properties, although neither performs as well as LDA+U(U=6 eV) or PBE+U(U=5 eV).We also make an extensive comparison of atomic basis sets suitable for periodic calculations of these cerium oxides. Here we conclude that there is currently only one type of cerium basis set available in the literature that is able to give a reasonable description of the electronic structure of both CeO2 and Ce2O3. These basis sets are based on a 28 electron effective core potential (ECP) and 30 electrons are attributed to the valence space of cerium. Basis sets based on 46 electron ECPs fail for these materials.

Item Type: Journal article
Publication Title: Journal of Chemical Physics
Creators: Kullgren, J., Castleton, C.W.M., Muller, C., Ramo, D.M. and Hermansson, K.
Date: 5 February 2010
Volume: 132
Number: 5
ISSN: 0021-9606
Rights: ©2010 American Institute of Physics
Divisions: Schools > School of Science and Technology
Record created by: EPrints Services
Date Added: 09 Oct 2015 10:38
Last Modified: 09 Jun 2017 13:35
URI: https://irep.ntu.ac.uk/id/eprint/15902

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