Multilayer-relaxed structure of the (formula presented) pt(110) surface

J. I. Lee, A. J. Freeman

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

The multilayer-relaxed structure and electronic properties of the (Formula presented) Pt(110) surface have been investigated by the self-consistent all-electron full-potential linearized augmented plane-wave method. The relaxed geometry, determined by total energy and atomic force calculations, shows large contractions in the first and second interlayer spacings, significant buckling in the third layer, and a lateral displacement in the fourth (center) layer of the slab. In general, our calculated results are consistent with experimental data. The microscopic origin of the relaxed structure is discussed using the calculated electronic structures. The large inward relaxation of the surface atoms is attributed to the more localized nature of their (Formula presented) electrons, which weakens the (Formula presented) hybridization.

Original languageEnglish
Pages (from-to)1673-1676
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume59
Issue number3
DOIs
Publication statusPublished - 1999

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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