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.
|Number of pages||3|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - Jan 1 1997|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics