### 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 |

Publication status | Published - Jun 15 1997 |

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### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

*Physical Review B - Condensed Matter and Materials Physics*,

*55*(23), 15353-15355.

**Anomalous atomic volume of α-Pu.** / Kollár, J.; Vitos, L.; Skriver, H. L.

Research output: Contribution to journal › Article

*Physical Review B - Condensed Matter and Materials Physics*, vol. 55, no. 23, pp. 15353-15355.

}

TY - JOUR

T1 - Anomalous atomic volume of α-Pu

AU - Kollár, J.

AU - Vitos, L.

AU - Skriver, H. L.

PY - 1997/6/15

Y1 - 1997/6/15

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0000069485&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000069485&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0000069485

VL - 55

SP - 15353

EP - 15355

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 23

ER -