Programs in Physics & Physical Chemistry
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|Manuscript Title: Layer Korringa-Kohn-Rostoker electronic structure code for bulk and interface geometries.|
|Authors: J.M. MacLaren, S. Crampin, D.D. Vvedensky, R.C. Albers, J.B. Pendry|
|Program title: LKKR|
|Catalogue identifier: ABRZ_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 60(1990)365|
|Programming language: Fortran.|
|Computer: VAXSTATION 3200.|
|Operating system: VMS, V4.7.|
|Keywords: Multiple scattering, Layer kkr, Green function, Self consistent field (scf), Solid state physics, Total energy, Interface, Bulk, Layered materials, Electronic structure, Band structures.|
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.
The electronic properties are determined from the one-electron Green function evaluated within the local-density approximation in an expansion valid about each atom of interest. The Green function is found from the Dyson equation, the solution of which is assembled recursively using the scattering properties of the isolated layers of the crystal. The latter are obtained by Fourier transform. Self- consistent potentials and charge densities are found iteratively via the self-consistent field approximation. Band structures are determined from the scattering properties of the atomic layers.
The crystal potential is required to be of muffin-tin form (spherically symmetric within non-overlapping spheres and constant in the interstitial region). The crystal structure is assumed to possess two- dimensional periodicity. In interface calculations, the embedding regions of both half-spaces are assumed to be the same material (no heterogeneous interfaces).
Highly dependent upon the system being studied. See the test runs.
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