Ab initio full charge-density study of the atomic volume of α-phase Fr, Ra, Ac, Th, Pa, U, Np, and Pu

L. Vitos, J. Kollár, H. Skriver

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40 Citations (Scopus)

Abstract

We have used a full charge-density technique based on the linear muffin-tin orbitals method in first-principles calculations of the atomic volumes of the light actinides including Fr, Ra, and Ac in their low-temperature crystallographic phases. The good agreement between the theoretical and experimental values along the series support the picture of itinerant 5f electronic states in Th to Pu. The increased deviation between theory and experiment found in Np and Pu may be an indication of correlation effects not included in the local density approximation.

Original languageEnglish
Pages (from-to)4947-4952
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume55
Issue number8
DOIs
Publication statusPublished - Jan 1 1997

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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