Anomalous atomic volume of alpha-Pu

J. Kollar, Levente Vitos, Hans Lomholt Skriver

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We have performed full charge-density calculations for the equilibrium atomic volumes of the alpha-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 alpha-Pu relative to alpha-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
JournalPhysical Review B
Issue number23
Pages (from-to)15353-15355
Publication statusPublished - 1997

Bibliographical note

Copyright (1997) by the American Physical Society.




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