Coupling between the 4f core binding energy and the 5f valence band occupation of elemental Pu and Pu-based compounds
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 78, no 24, 245101- p.Article in journal (Refereed) Published
We demonstrate that there is a close coupling between 4f core binding energy and 5f valence band occu- pation for Pu-based materials. This enables accurate determination of the valence occupation of this class of materials by simply measuring the 4f core binding energy. Our study demonstrates that all allotropes of elemental Pu have a 5f occupation close to 5, a finding which is inconsistent with several of the current theoretical models attempting to describe this unique element. A few of the theoretical models proposed for this material are however consistent with our finding; a fact which is discussed in detail.
Place, publisher, year, edition, pages
2008. Vol. 78, no 24, 245101- p.
binding energy, density functional theory, plutonium, plutonium compounds, valence bands
Condensed Matter Physics
Research subject Solid State Physics
IdentifiersURN: urn:nbn:se:uu:diva-109607DOI: 10.1103/PhysRevB.78.245101ISI: 000262246400013OAI: oai:DiVA.org:uu-109607DiVA: diva2:273219