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

Levente Vitos, J. Kollár, Hans Lomholt Skriver

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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
JournalPhysical Review B
Volume55
Issue number8
Pages (from-to)4947-4952
ISSN2469-9950
DOIs
Publication statusPublished - 1997

Bibliographical note

Copyright (1997) American Physical Society.

Keywords

  • ORBITALS
  • LIGHT ACTINIDES
  • SPACE-FILLING CELLS
  • STATE
  • SURFACE-ENERGY
  • EQUATION
  • ACTINIDE METALS
  • SI
  • GENERALIZED GRADIENT APPROXIMATION
  • PRESSURE

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