Anomalous atomic volume of α-Pu

J. Kollár, L. Vitos, H. 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
DOIs
Publication statusPublished - Jan 1 1997

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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