Layer Korringa-Kohn-Rostoker theory for close-spaced planes of atoms

Journal Article · Fri Dec 15 00:00:00 EST 1989 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.40.12176· OSTI ID:7102282

MacLaren, J M ^[1]; Crampin, S; Vvedensky, D D ^[2]

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1. Theoretical Division, MS-B262, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (USA)
2. The Blackett Laboratory, Imperial College, London SW7 2BZ, (United Kingdom)

Layer Korringa-Kohn-Rostoker (LKKR) approaches that calculate interlayer scattering using a plane-wave basis set cannot treat systems in which the interplanar spacing becomes small. This problem is most acute at band energies at which electronic lifetimes are long and the scattering strong. Taking a face-centered-cubic material as an example, solutions for the simplest of grain boundaries, the {Sigma}5 tilt, requires the stacking together of (210) planes. The planar spacing for this system is too small to allow the conventional LKKR methods to be applied. We estimate needing over 500 plane waves to converge the interlayer scattering in this case. We describe here a solution to layer coupling that allows for this situation. The technique optimizes the sizes of the angular momentum and plane-wave basis sets and thus provides an important extension to LKKR schemes. The ideas developed can be easily applied to both low-energy electron diffraction and photoemission.

• OSTI ID: 7102282
• Journal Information: Physical Review, B: Condensed Matter; (USA), Vol. 40:18; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
METALS
BAND THEORY
ELECTRON DIFFRACTION
ELECTRONIC STRUCTURE
GRAIN BOUNDARIES
LAYERS
PHOTOEMISSION
REFLECTIVITY
S MATRIX
SURFACE PROPERTIES
COHERENT SCATTERING
CRYSTAL STRUCTURE
DIFFRACTION
ELEMENTS
EMISSION
MATRICES
MICROSTRUCTURE
OPTICAL PROPERTIES
PHYSICAL PROPERTIES
SCATTERING
SECONDARY EMISSION
656002* - Condensed Matter Physics- General Techniques in Condensed Matter- (1987-)