On the surface relaxation of transition metals

V. Zolyomi, J. Kollar, L. Vitos

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

First principles band structure calculations are presented for the layer relaxation of the close-packed surfaces of 5d transition metals. Anomalously large relaxations are found for group IVA and VIIA hcp metals. For these elements, the size of the layer relaxation exhibits an unusually slow decay with the distance from the surface. We argue that this phenomenon can be attributed to the peculiar flat and degenerate d-bands located close to the Fermi level in the L-A-H top-plane of the hcp Brillouin zone, and which are also responsible for the anomalously low [001] longitudinal optical phonon frequencies observed in these hcp metals.

Original languageEnglish
Pages (from-to)2709-2714
Number of pages6
JournalPhilosophical Magazine
Volume88
Issue number18-20
DOIs
Publication statusPublished - Jun 1 2008

Keywords

  • Density functional theory
  • Surface relaxation
  • Transition metals

ASJC Scopus subject areas

  • Condensed Matter Physics

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