Full charge-density calculation of the surface energy of metals

Levente Vitos, J.. Kollár, Hans Lomholt Skriver

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Abstract

We have calculated the surface energy and the work function of the 4d metals by means of an energy functional based on a self-consistent, spherically symmetric atomic-sphere potential. In this approach the kinetic energy is calculated completely within the atomic-sphere approximation (ASA) by means of a spherically symmetrized charge density, while the Coulomb and exchange-correlation contributions are calculated by means of the complete, nonspherically symmetric charge density within nonoverlapping, space-filling Wigner-Seitz cells. The functional is used to assess the convergence and the accuracy of the linear-muffin-tin-orbitals (LMTO) method and the ASA in surface calculations. We find that the full charge-density functional improves the agreement with recent full-potential LMTO calculations to a level where the average deviation in surface energy over the 4d series is down to 10%.
Original languageEnglish
JournalPhysical Review B
Volume49
Issue number23
Pages (from-to)16694-16701
ISSN2469-9950
DOIs
Publication statusPublished - 1994

Bibliographical note

Copyright (1994) by the American Physical Society.

Keywords

  • POISSON EQUATION
  • ORBITALS
  • TRANSITION-METALS
  • ELEMENTAL METALS
  • WORK FUNCTION

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