Layer Korringa-Kohn-Rostoker electronic structure code for bulk and interface geometries

Published: 01-01-1990| Version 1 | DOI: 10.17632/wc77zyg3w2.1
J.M. MacLaren,
S. Crampin,
D.D. Vvedensky,
R.C. Albers,
J.B. Pendry


Abstract A program is presented which implements the layer Koringer-Kohn-Rostoker theory for the electronic structure of both bulk systems and those characterised by two-dimensional periodicity. The one-electron Green function is obtained by recursively assembling the layers of the system, permitting the study of interface regions embedded in otherwise perfect host materials. The program enables the calculation of self-consistent charge densities and localised states. Title of program: LKKR Catalogue Id: ABRZ_v1_0 Nature of problem To calculate electronic and magnetic properties including the density of states, total charge density, total energies and band structures of bulk crystals and planar defects such as stacking faults and grain boundaries. Versions of this program held in the CPC repository in Mendeley Data ABRZ_v1_0; LKKR; 10.1016/0010-4655(90)90035-Y This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)