Anomalous atomic volume of α-Pu

J. Kollár, L. Vitos, H. L. Skriver

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

We have performed full charge-density calculations for the equilibrium atomic volumes of the α-phase light actinide metals using the local density approximation (LDA) and the generalized gradient approximation (GGA). The average deviation between the experimental and the GGA atomic radii is 1.3%. The comparison between the LDA and GGA results show that the anomalously large atomic volume of α-Pu relative to α-Np can be ascribed to exchange-correlation effects connected with the presence of low coordinated sites in the structure where the f electrons are close to the onset of localization. This effect is correctly described in the GGA but not in the LDA.

Original languageEnglish
Pages (from-to)15353-15355
Number of pages3
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume55
Issue number23
Publication statusPublished - Jun 15 1997

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Local density approximation
approximation
Actinoid Series Elements
Actinides
gradients
Charge density
Electrons
Metals
deviation
radii
metals

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Anomalous atomic volume of α-Pu. / Kollár, J.; Vitos, L.; Skriver, H. L.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 55, No. 23, 15.06.1997, p. 15353-15355.

Research output: Contribution to journalArticle

Kollár, J, Vitos, L & Skriver, HL 1997, 'Anomalous atomic volume of α-Pu', Physical Review B - Condensed Matter and Materials Physics, vol. 55, no. 23, pp. 15353-15355.
Kollár, J. ; Vitos, L. ; Skriver, H. L. / Anomalous atomic volume of α-Pu. In: Physical Review B - Condensed Matter and Materials Physics. 1997 ; Vol. 55, No. 23. pp. 15353-15355.
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