Application of the screened Korringa-Kohn-Rostoker method

Citation
Ny. Moghadam et al., Application of the screened Korringa-Kohn-Rostoker method, J PHYS-COND, 11(28), 1999, pp. 5505-5515
Citations number
13
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN journal
09538984 → ACNP
Volume
11
Issue
28
Year of publication
1999
Pages
5505 - 5515
Database
ISI
SICI code
0953-8984(19990719)11:28<5505:AOTSKM>2.0.ZU;2-U
Abstract
In the familiar Korringa-Kohn-Rostoker (KKR) or Green function method, wave propagation between scattering sites is described by the so-called structu re constants of the lattice (KKR structure constants), where these quantiti es are treated as having infinite spatial extent. In a recent development, it has been shown that the KKR method can be formulated in terms of screene d structure constants that are of finite range (the screened KKR method). H ere, we present an alternative formulation of the screened KKR method that is derived from simple manipulations of the multiple-scattering equations. We carry out density-of-states and total-energy calculations for spin-polar ized and non-spin-polarized materials using the method. We point out possib le unphysical features of the method.