Overlayer and interface resonances and bound states at Pd Ag(001) and Ag Pd(001) surfaces

M. V. Ganduglia-Pirovano, M. H. Cohen, J. Kudrnovský

Research output: Contribution to journalArticle

Abstract

We have calculated the k{norm of matrix}-, symmetry-, and layer-resolved density of states (DOS) at k{norm of matrix} = 0 for complete pseudomorphic monolayers of Pd on Ag(001) and Ag on Pd(001). For the xy and x2 - y2 subbands, which do not hybridize with any other low-lying orbitals, the resulting DOS agrees quantitatively with that of a 1D-semi-infinite chain perturbed only at the overlayer, i.e. terminal, site and at the interface, i.e. penultimate, site. The Pd overlayer presents a repulsive potential to the silver. This results in a surface (overlayer) state strongly bound above each subband, in pushing an existing surface (x2 - y2) state on pure Ag(001) further above the band and in converting an existing resonance (xy) into an interface bound state. The Ag overlayer on the other hand presents an attractive potential to the Pd, resulting in a bound state below each subband and greatly weakened interface resonances at the subband tops.

Original languageEnglish (US)
Pages (from-to)691-696
Number of pages6
JournalSurface Science
Volume331-333
Issue numberPART A
DOIs
StatePublished - Jul 1 1995
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

Keywords

  • Density functional calculations
  • Green's function methods
  • Low index single crystal surfaces
  • Metal-metal interfaces
  • Metallic surfaces
  • Palladium
  • Silver
  • Single crystal epitaxy
  • Surface electronic phenomena

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