PROJECTS

Orbital magnetism in molecules and solids

PRINCIPAL INVESTIGATOR

TOGETHER WITH

Prof. Dr. Gotthard Seifert Technische Universität Dresden Physikalische Chemie und Elektrochemie Bergstraße 66b D-01062 Dresden (+49) (351) 463 37637 (+49) (351) 463 35953 Gotthard.Seifert@chemie.tu-dresden.de

PD Dr. Manuel Richter Leibniz-Institut für Festkörper und Werkstofforschung Dresden e. V. PF 27 00 16 D-01171 Dresden +49 (0) 351 4659 360 +49 (0) 351 4659 490 m.richter@ifw-dresden.de

ABSTRACT

The description of orbital magnetism in the frame of density functional theory should be improved in a systematic way by including orbital contributions in the exchange and correlation functional. A related correction term to the local spin density approximation (LSDA) has been derived from four-current density functional theory. This term will be implemented in existing electronic structure codes for extended and finite systems. It will be tested against existing, empirical correction terms to LSDA as well as compared to quantum chemical calculations. Orbital polarization in transition metals, in particular cobalt, in different chemical environments and different dimensions (3D-bulk, 2D-layers and surfaces, 1D-wires and tubes, 0D-clusters and molecules), will be evaluated.

PUBLICATIONS

Mahdi Sargolzaei, Ingo Opahle, Manuel Richter, Klaus Koepernik,
Ulrike Nitzsche, Helmut Eschrig,
Magnetic properties of Co impurities in bulk Au: DFT calculations
J. Magn. Magn. Mat. 290-291, 364-366 (2005)