TY - JOUR

T1 - Self-consistent density functional calculation of the image potential at a metal surface

AU - Jung, J.

AU - Alvarellos, J. E.

AU - Chacón, E.

AU - García-González, P.

PY - 2007/7/4

Y1 - 2007/7/4

N2 - It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z0), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z0, and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description.

AB - It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z0), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z0, and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description.

UR - http://www.scopus.com/inward/record.url?scp=34250728649&partnerID=8YFLogxK

U2 - 10.1088/0953-8984/19/26/266008

DO - 10.1088/0953-8984/19/26/266008

M3 - Article

AN - SCOPUS:34250728649

SN - 0953-8984

VL - 19

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

IS - 26

M1 - 266008

ER -