Workshop on

Band Structure and Spectra

Calculations by SPR-KKR Method

September 22-24, 2003

Poznan, Poland

Sponsored by:
Centre of Excellence for Magnetic and Molecular Materials for Future Electronics
Institute of Molecular Physics of the Polish Academy of Sciences
European Science Foundation - Psi-k Programme

 and Committee for Scientific Research


A. Jezierski and A. Szajek
W.L. Malinowski and P. Lesniak
Institute of Molecular Physics, Polish Academy of Sciences
Poznan, Poland


Michal Kosuth and Jan Minar
Universitaet Muenchen, Physikalische Chemie
Muenchen, Germany

A workshop on Band Structure and Spectra Calculations will take place at:
the Institute of Molecular Physics, Polish Academy of Sciences;
address: ul. Mariana Smoluchowskiego 17, 60-179 Poznan, Poland,
phone: (+48 61) 8695-121; fax (+48 61) 86 84 524

During the workshop participants will be introduced into the Munich SPR-KKR program package

(Spin Polarized Relativistic Korringa-Kohn-Rostoker)

See ->

The package is more versatile than producing bands, densities of states, total energies etc. and incorporates a staggering
amount of spectra calculations such as XANES, EXAFS, magneto-optics, Angle Integrated Photoemission, Auger Electron
Spectroscopy and Compton scattering. The codes can be performed in a non-relativistic and relativistic manner and contain
several tools to analyse the effect of the spin-orbit interaction. Moreover, the package can treat ordered and disordered
alloys and magnetic multilayers.

All of them are embedded into an easy to use Graphical User Interface (GUI) called XBAND.

Set of exercises will be available giving the participants the opportunity to acquaint themselves with performing electronic
structure and spectra calculations. First the SPR-KKR method will be introduced and then the basics of calculating of various
spectra will be presented. The participants will have also an opportunity to investigate systems of their own interest.

Lectures (start at 10 a.m.):
1. A spin polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR) code for calculating solid state properties
2. One electron theory of spectroscopies