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Author Kollar, J. ♦ Vitos, L. ♦ Skriver, H. L.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword MATERIALS SCIENCE ♦ PLUTONIUM ♦ ELECTRONIC STRUCTURE ♦ ACTINIDES ♦ DENSITY ♦ EXCHANGE INTERACTIONS ♦ CRYSTAL STRUCTURE
Abstract 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{percent}. 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. {copyright} {ital 1997} {ital The American Physical Society}
ISSN 01631829
Educational Use Research
Learning Resource Type Article
Publisher Date 1997-06-01
Publisher Place United States
Journal Physical Review, B: Condensed Matter
Volume Number 55
Issue Number 23


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