Landolt-Börnstein - Group III Condensed Matter

3.1.2.5.1 SCLS - Theory

Abstract

This chapter discusses the theory of surface core level shift (SCLS) in metals. Very early, Feibelman and Hamann sketched a qualitative model which predicts sign and relative magnitude of SCLS’s across a transition-metal series. In simple tight-binding models for isolated narrow bands, bandwidths are proportional to coordination number. Consequently one expects the total d-band LDOS for a surface atom to be narrower than that for a bulk atom. If one assumes that this narrowing occurs roughly without a change in the shape of the LDOS, and if one imposes the condition, for a metal surface, of layerwise charge neutrality, then it follows that a redistribution of charge will occur that shifts the surface LDOS up if the Fermi level was above the midpoint of the band and down if it was below. This screening effect will necessarily also shift the core levels of the surface atoms relative to those of the bulk, in the same way. Experimental results of 3d-band narrowing for Ni and Cu are shown. On the same line is a theoretical treatment given by Rosengren and Johansson for the shifts in the core-level binding energies of surface atoms relative to bulk atoms. The theory which relates surface shifts to surface energies is applied to the 5d elements. The calculated shifts show a strong dependence on the surface structure. Surface-core eigenvalue shifts are given. It also presents comparison of the experimental and calculated values for the SCLS from the 4f levels of the lanthanides and the calculated valence-d-band occupation number.

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Title
3.1.2.5.1 SCLS - Theory
Book Title
Electronic and Vibrational Properties
In
3.1.2.5 Surface core-level shift data
Book DOI
10.1007/b47750
Chapter DOI
10.1007/10086058_18
Part of
Landolt-Börnstein - Group III Condensed Matter
Volume
24B
Editors
  • G. Chiarotti
Authors
  • K. Jakobi

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