Surface green's function for a rumpled crystal surface

Published: 01-01-1988| Version 1 | DOI: 10.17632/b92nh6k6bt.1
František Máca,
Matthias Scheffler


Abstract 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... Title of program: RUMPGF Catalogue Id: AADF_v3_0 [ABFF] Nature of problem The computer program (as that of paper I) allows to calculate, in any given range of energy E, the Green's function for the one-electron Hamilton operator with a potential for a three-dimensional system with two-dimensional translational symmetry, i.e. a crystal surface or interface. The Green's function satisfies the Bloch-function-type periodic boundary conditions parallel to the surface, for a given value of K and the outgoing-wave boundary conditions normal to the surface. In generalization ... Versions of this program held in the CPC repository in Mendeley Data AADF_v1_0; SURFACE GREEN'S FUNCTION; 10.1016/0010-4655(85)90108-0 AADF_v2_0; SURFACE GREEN'S FUNCTION VER. 2; 10.1016/0010-4655(87)90119-6 AADF_v3_0; RUMPGF; 10.1016/0010-4655(88)90151-8 AADF_v4_0; fhi93g0; 10.1016/0010-4655(94)00127-N This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)