Surface green's function for a rumpled crystal surface

✍ Scribed by František Máca; Matthias Scheffler

• Publisher: Elsevier Science
• Year: 1988
• Tongue: English
• Weight: 641 KB
• Volume: 51
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/0010-4655(88)90151-8

✦ Synopsis

The computer program allows to calculate the Green's function of a three-dimensional system with two-dimensional translation symmetry. Examples for its application are the crystal surface and the interface between two crystals. The crystal can be composed from rumpled atomic layers, that is, the atoms in the layer unit cell may have small differences in heights. The layer-by-layer KKR scheme is used. An overlayer with a coincidence structure of a substrate layer may be involved; the unit cell of any layer may be composed of up to four different atoms. The Green's function is evaluated in a spherical wave expansion, with basis functions centred at the atoms. It directly allows to calculate the surface electron charge density and the local and projected density of states.