CUED Publications database

B3LYP calculations of cerium oxides

Kullgren, J and Castleton, CWM and Müller, C and Ramo, DM and Hermansson, K (2010) B3LYP calculations of cerium oxides. Journal of Chemical Physics, 132. 054110-. ISSN 0021-9606

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Abstract

In this paper we evaluate the performance of density functional theory with the B3LYP functional for calculations on ceria (CeO ) and cerium sesquioxide (Ce O ). We demonstrate that B3LYP is able to describe CeO and Ce O 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 CeO and Ce O . 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. © 2010 American Institute of Physics. 2 2 3 2 2 3 2 2 3

Item Type: Article
Subjects: UNSPECIFIED
Divisions: Div B > Solid State Electronics and Nanoscale Science
Depositing User: Cron Job
Date Deposited: 17 Jul 2017 19:10
Last Modified: 12 Apr 2021 20:32
DOI: 10.1063/1.3253795