# Berlin 2012 – wissenschaftliches Programm

## Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

# KR: Fachgruppe Kristallographie

## KR 5: Poster I – including Multiferroics (MA with DF, DS, KR, TT)

### KR 5.49: Poster

### Dienstag, 27. März 2012, 12:15–15:15, Poster A

**Green function of the single-site full-potential scattering problem including scalar-relativistic and spin-orbit effects** — •David Bauer, Phivos Mavropoulos, Rudolf Zeller, and Stefan Blügel — Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich

We present a method for the solution of the scalar-relativistic
equation for a finite-range non-spherical potential and with the
option of including spin-orbit coupling. Our scope is to determine the
Green function for the single-site scattering problem, which is used
in the multiple-scattering Korringa-Kohn-Rostoker Green function method for electronic
structure calculations of impurity atoms embedded in a crystalline
host.

The Green function can be written in a semi-separable form where
the regular and irregular radial solutions of the scalar-relativistic
operator are used. Also the right- and left-hand-side solutions are
needed, which are not necessarily identical and can differ for example
when including spin-orbit coupling as a pertubative term. The radial
functions are calculated by a direct solution of a generalized
Lippmann-Schwinger (LS) integral equation by employing a Chebyshev
expansion. To save computational time, we proceed in a two step
approach. First a LS equation is solved for the spherically symmetric
case. The result is used to determine the Green function of the
spherical problem, which in a second step is used in a new LS equation
that includes non-spherical and spin-orbit terms. The latter has a
special structure which allows a reduction of the computational time.