Full charge-density calculation of the surface energy of metals

L. Vitos, J. Kollár, H. L. 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
Pages (from-to)16694-16701
Number of pages8
JournalPhysical Review B
Volume49
Issue number23
DOIs
Publication statusPublished - Jan 1 1994

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ASJC Scopus subject areas

  • Condensed Matter Physics

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