### 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 language | English |
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Pages (from-to) | 15353-15355 |

Number of pages | 3 |

Journal | Physical Review B - Condensed Matter and Materials Physics |

Volume | 55 |

Issue number | 23 |

DOIs | |

Publication status | Published - Jan 1 1997 |

### ASJC Scopus subject areas

- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics

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## Cite this

Kollár, J., Vitos, L., & Skriver, H. (1997). Anomalous atomic volume of α-Pu.

*Physical Review B - Condensed Matter and Materials Physics*,*55*(23), 15353-15355. https://doi.org/10.1103/PhysRevB.55.15353