https://www.mdu.se/

mdu.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
B3LYP calculations of cerium oxides
Uppsala universitet, Sweden.ORCID iD: 0000-0003-3570-0050
Nottingham Trent Univ, Sch Sci & Technol, Nottingham NG11 8NS, England.ORCID iD: 0000-0001-6790-6569
Uppsala universitet, Sweden.
London Ctr Nanotechnol, London WC1E 6BT, England.
Show others and affiliations
2010 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 132, no 5, p. 054110-Article in journal (Refereed) Published
Abstract [en]

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

Place, publisher, year, edition, pages
American Institute of Physics , 2010. Vol. 132, no 5, p. 054110-
National Category
Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
URN: urn:nbn:se:mdh:diva-61304DOI: 10.1063/1.3253795ISI: 000274319900011Scopus ID: 2-s2.0-76349095822OAI: oai:DiVA.org:mdh-61304DiVA, id: diva2:1719671
Available from: 2010-03-25 Created: 2022-12-15Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records

Kullgren, JollaCastleton, Christopher W.MHermansson, Kersti

Search in DiVA

By author/editor
Kullgren, JollaCastleton, Christopher W.MHermansson, Kersti
In the same journal
Journal of Chemical Physics
Inorganic Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 31 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf