Potential, core-level, and {ital d} band shifts at transition-metal surfaces

Journal Article · Sun Sep 01 04:00:00 EDT 1996 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.54.8892· OSTI ID:389023

Ganduglia-Pirovano, M V ^[1]; Natoli, V; Cohen, M H ^[2]; Kudrnovsky, J ^[3]; Turek, I ^[4]

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1. Max Planck Institut fuer Physik komplexer Systeme, Au Senstelle Stuttgart, Heisenbergstrasse 1, D-70569 Stuttgart (Germany)
2. Corporate Research Science Laboratories, Exxon Research and Engineering Company, Annandale, New Jersey 08801 (United States)
3. Institute of Physics, Academy of Sciences of the Czech Republic, CZ-18040 Prague 8 (Czech Republic)
4. Institute of Physics of Materials, Academy of Sciences of the Czech Republic, CZ-61662 Brno (Czech Republic)

We have extended the validity of the correlation between the surface 3{ital d} core-level shift (SCLS) and the surface {ital d} band shift (SDBS) to the entire 4{ital d} transition-metal series and to the neighboring elements Sr and Ag via accurate first-principles calculations. We find that the correlation is quasilinear and robust with respect to the differencies both between initial- and final-state calculations of the SCLS{close_quote}s and two distinct measures of the SDBS{close_quote}s. We show that despite the complex spatial dependence of the surface-potential shift (SPS) and the location of the 3{ital d} and 4{ital d} orbitals in different regions of space, the correlation exists because the sampling of the SPS by the 3{ital d} and 4{ital d} orbitals remains similar. We show further that the sign change of the SCLS{close_quote}s across the transition series does indeed arise from the {ital d} band-narrowing mechanism previously proposed. However, while in the heavier transition metals the predicted increase of {ital d} electrons in the surface layer relative to the bulk arises primarily from transfers from {ital s} and {ital p} states to {ital d} states within the surface layer, in the lighter transition metals the predicted decrease of surface {ital d} electrons arises primarily from flow out into the vacuum. {copyright} {ital 1996 The American Physical Society.}

• OSTI ID: 389023
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 12 Vol. 54; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
BINDING ENERGY
D STATES
ELECTRON DENSITY
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
MATRIX ELEMENTS
SURFACES
TRANSITION ELEMENTS