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

• 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 wave functions. 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.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

noble-metal

electronic-structure

mediated

adsorbate-adsorbate interactions

quantum corrals

surfaces

scanning-tunneling-microscopy

3-adsorbate interaction

dependent

wannier functions

high-resolution photoemission

der-waals interaction

2nd-harmonic generation

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art (ämneskategori)

ref (ämneskategori)