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
Valence and spectral properties of rare-earth clusters
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Show others and affiliations
2015 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 92, no 3, 035143Article in journal (Refereed) Published
Abstract [en]

The rare earths are known to have intriguing changes of the valence, depending on the chemical surrounding or geometry. Here, we aim at predicting the transition of valence when passing from the atomic divalent limit to the bulk trivalent limit. This transition is analyzed by addressing clusters of various size for selected rare-earth elements, i.e., Sm, Tb, and Tm, via a theoretical treatment that combines density functional theory with atomic multiplet theory. Our results show that Tm clusters change from pure divalent to pure trivalent at a size of six atoms, while Tb clusters are already divalent for two atoms and stay so until eight atoms and the bulk limit. Instead, Sm clusters are respectively purely divalent up to eight atoms. For larger Sm clusters, a transition to a trivalent configuration is expected and likely accompanied by a regime of mixed valence. The valence of all rare-earth clusters, as a function of size, is predicted from the interpolation of our calculated results. These predictions are argued to be best investigated by spectroscopic measurements. To ease experimental analysis, we provide theoretical spectra, based on dynamical mean-field theory in the Hubbard I approximation.

Place, publisher, year, edition, pages
2015. Vol. 92, no 3, 035143
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-260843DOI: 10.1103/PhysRevB.92.035143ISI: 000358436600003OAI: oai:DiVA.org:uu-260843DiVA: diva2:848622
Funder
Swedish Research CouncileSSENCE - An eScience CollaborationStandUpEU, European Research Council, 338957 ERC-2008-AdG_228074Knut and Alice Wallenberg Foundation
Available from: 2015-08-25 Created: 2015-08-25 Last updated: 2017-12-04Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Di Marco, IgorDelin, AnnaJohansson, BörjeSanyal, BiplabEriksson, Olle

Search in DiVA

By author/editor
Di Marco, IgorDelin, AnnaJohansson, BörjeSanyal, BiplabEriksson, 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: 784 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