Self-consistent Green’s-function technique for surfaces and interfaces

Hans Lomholt Skriver, N. M. Rosengaard

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Abstract

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.
Original languageEnglish
JournalPhysical Review B
Volume43
Issue number12
Pages (from-to)9538-9549
ISSN2469-9950
DOIs
Publication statusPublished - 1991

Bibliographical note

Copyright (1991) by the American Physical Society.

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