Response of the Shockley surface state to an external electrical field: A density-functional theory study of Cu(111)

Abstract

The response of the Cu(111) Shockley surface state to an external electrical field is characterized by combining a density-functional theory calculation for a slab geometry with an analysis of the Kohn-Sham wavefunctions. Our analysis is facilitated by a decoupling of the Kohn-Sham states via a rotation in Hilbert space. We find that the surface state displays isotropic dispersion, quadratic until the Fermi wave vector but with a significant quartic contribution beyond. We calculate the shift in energetic position and effective mass of the surface state for an electrical field perpendicular to the Cu(111) surface; the response is linear over a broad range of field strengths. We find that charge transfer occurs beyond the outermost copper atoms and that accumulation of electrons is responsible for a quarter of the screening of the electrical field. This allows us to provide well-converged determinations of the field-induced changes in the surface state for a moderate number of layers in the slab geometry.

11 pages, 6 figures, 4 tables; accepted for publication by Phys. Rev. B; changes from v1 in response to referee comments, esp. to Sections I and V.B (inc. Table 4), with many added references, but no change in results or conclusions

References in corpus (6)

• A Higher-Accuracy van der Waals Density Functional
• Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
• Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)
• Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results
• Evaluation of New Density Functional with Account of van der Waals Forces by Use of Experimental H2 Physisorption Data on Cu(111)
• Structure and binding in crystals of cage-like molecules: hexamine and platonic hydrocarbons

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