Green function for crystal surfaces I

Published: 01-08-1995| Version 1 | DOI: 10.17632/sxbppbyxmy.1
Bernd Wenzien,
Jörg Bormet,
Matthias Scheffler


Abstract The described computer code allows to calculate the surface Green function (SGF) of a semi-infinite solid with two-dimensional translational symmetry, using the layer Korringa-Kohn-Rostoker (KKR) approach within the muffin-tin approximation. The crystal is composed from planar or rumpled atomic layers, i.e., the atomic positions within the layer unit cell at the surface may differ from their ideal (bulk) values. The system may be divided into four regions of commensurable, two-dimensional lat... Title of program: fhi93g0 Catalogue Id: AADF_v4_0 [ADAE] Nature of problem The computer code (as that of papers I (AADF) and II (AAXZ)) allows to calculate the Green function (GF) for the one-electron hamiltonian of a semi-infinite solid with two-dimensional translational symmetry parallel to the surface, within any given range of energy E. Thus, this surface Green function (SGF) satisifies the Bloch-type periodic boundary conditions parallel to the surface, for a given value of the Bloch vector k||, and the boundary condition for outgoing waves normal to the surface. ... 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)