uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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
Coupling between the 4f core binding energy and the 5f valence band occupation of elemental Pu and Pu-based compounds
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science, Materials Theory.
Totalförsvarets forskningsinstitut.
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
Abstract [en]

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.
Keyword [en]
binding energy, density functional theory, plutonium, plutonium compounds, valence bands
National Category
Condensed Matter Physics
Research subject
Solid State Physics
Identifiers
URN: urn:nbn:se:uu:diva-109607DOI: 10.1103/PhysRevB.78.245101ISI: 000262246400013OAI: oai:DiVA.org:uu-109607DiVA: diva2:273219
Available from: 2009-10-20 Created: 2009-10-20 Last updated: 2017-12-12Bibliographically approved
In thesis
1. Magnetic and Structural Properties of f-electron Systems from First Principles Theory
Open this publication in new window or tab >>Magnetic and Structural Properties of f-electron Systems from First Principles Theory
2009 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

A series of studies of f-electron systems based on density functional theory methods have been performed.  The focus of the studies has been on magnetic and structural properties, as well as investigating ways to handle strong electron correlation in these systems.

A version of the self-interaction correction (SIC) method has been developed for a full-potential linear muffin-tin orbital method. The method is demonstrated to have the strong capabilities of previous SIC implementations, to study energetics and phase stabilities of d- and f-electron systems with localisation-delocalisation transitions, but with no geometrical constraints from the underlying band structure method. The method is applied to the high-TC superconductor CeOFeAs, in which the f-shell of the Ce atoms is argued to undergo a Mott transition to a delocalised state under pressure.

The non-collinear magnetic structures of two rare earth compounds, TbNi5 and CeRhIn5 have been studied, and in both cases the complex magnetic ordering can be attributed to the effects of Fermi surface nesting.

The magnetic properties of the FeMnP0.75Si0.25 system has been studied and found to have an extreme sensitivity to the amount of disorder of the Fe-Mn sublattice.

Elements with valence f electrons typically exhibit very complex phase diagrams, with the frequently occurring phenomenon that they melt from a bcc phase that is unstable in calculations based solely on the electronic structure. The high temperature bcc phase of the elements La and Th were studied by means of the self-consistent ab initio lattice dynamics method that accounts for phonon-phonon interaction.

Delicate magnetic and structural properties are often sensible to details of how the Brillouin zone (BZ) integration is performed. An improved scheme is proposed that adapts to the BZ mesh and allows for better energy convergence of small energy differences in the smearing type methods.

Correlation effects in the 5f-states of plutonium has in recent years been the focus of attention for many theoretical studies employing extensions to DFT schemes. These different schemes have often produced large variations in 5f occupation numbers, and therefore a survey was made of experimental occupation numbers and 4f core level shifts to establish a value for the 5f occupation without any computational bias.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2009. 82 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 686
National Category
Physical Sciences
Research subject
Materials Science
Identifiers
urn:nbn:se:uu:diva-109639 (URN)978-91-554-7644-1 (ISBN)
Public defence
2009-12-04, A80101, Lägerhyddsvägen 1, Uppsala, 13:15 (English)
Opponent
Supervisors
Available from: 2009-11-13 Created: 2009-10-21 Last updated: 2011-01-11Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Eriksson, Olle

Search in DiVA

By author/editor
Eriksson, Olle
By organisation
Materials Theory
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 494 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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