Surface energy and work function of the light actinides

J. Kollár, Levente Vitos, Hans Lomholt Skriver

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Abstract

We have calculated the surface energy and work function of the light actinides Fr, Ra, Ac, Th, Pa, U, Np, and Pu by means of a Green's-function technique based on the linear-muffin-tin-orbitals method within the tight-binding representation. In these calculations we apply an energy functional which combines the kinetic energy calculated within the atomic-sphere approximation with Coulomb- and exchange-correlation-energy terms calculated by means of the complete nonspherically symmetric charge density derived from the atomic-sphere potential within nonoverlapping and space-filling cells. The calculated surface energies and work functions are in good agreement with the limited experimental data.
Original languageEnglish
JournalPhysical Review B
Volume49
Issue number16
Pages (from-to)11288-11292
ISSN2469-9950
DOIs
Publication statusPublished - 1994

Bibliographical note

Copyright (1994) by the American Physical Society.

Keywords

  • ELECTRONIC-STRUCTURE
  • DENSITY
  • ELEMENTAL METALS

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