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 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 proposal aims at an inclusion of orbital contributions to exchange and correlation in both relativistic and non-relativistic density functional theory. Four-current density functional theory is taken as the logical basis. Orbital polarization correction terms to relativistic implementations and relativistic local density approximation plus on-site Coulomb U will be investigated and checked against many-body perturbation theory for small systems. First applications will be solids and molecules for cross-checks by applying the same functionals to both cases. Orbital polarization in transition metal monoxides, metamagnets and f-electron systems as well as the magnetic shielding tensor of small molecules and silanes will be studied.

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)