TY - JOUR
T1 - Self-consistent Green’s-function technique for surfaces and interfaces
AU - Skriver, Hans Lomholt
AU - Rosengaard, N. M.
N1 - Copyright (1991) by the American Physical Society.
PY - 1991
Y1 - 1991
N2 - We have implemented an efficient self-consistent Green’s-function technique for calculating ground-state properties of surfaces and interfaces, based on the linear-muffin-tin-orbitals method within the tight-binding representation. In this approach the interlayer interaction is extremely short ranged, and only a few layers close to the interface need be treated self-consistently via a Dyson equation. For semi-infinite jellium, the technique gives work functions and surface energies that are in excellent agreement with earlier calculations. For the bcc(110) surface of the alkali metals, we find surface energies in close agreement with values derived from surface tensions of the liquid metals, and work functions that deviate less than 10% from the experimental values.
AB - We have implemented an efficient self-consistent Green’s-function technique for calculating ground-state properties of surfaces and interfaces, based on the linear-muffin-tin-orbitals method within the tight-binding representation. In this approach the interlayer interaction is extremely short ranged, and only a few layers close to the interface need be treated self-consistently via a Dyson equation. For semi-infinite jellium, the technique gives work functions and surface energies that are in excellent agreement with earlier calculations. For the bcc(110) surface of the alkali metals, we find surface energies in close agreement with values derived from surface tensions of the liquid metals, and work functions that deviate less than 10% from the experimental values.
U2 - 10.1103/PhysRevB.43.9538
DO - 10.1103/PhysRevB.43.9538
M3 - Journal article
VL - 43
SP - 9538
EP - 9549
JO - Physical Review B (Condensed Matter and Materials Physics)
JF - Physical Review B (Condensed Matter and Materials Physics)
SN - 1098-0121
IS - 12
ER -