PROJECTS

 

Non-collinear orbital magnetism in molecules, nano-structures and solids

 

PRINCIPAL INVESTIGATOR

Prof. Dr. Helmut Eschrig
Leibniz-Institut für Festkörper- und Werkstoffforschung
Dresden e.V.

Helmholtzstraße 20
01069 Dresden
Germany
0351/4659380
0351/4659500
H.Eschrig@ifw-dresden.de
www: Homepage

TOGETHER WITH

PD Dr. Manuel Richter
Leibniz-Institut für Festkörper- und Werkstoffforschung
Dresden e.V.

Helmholtzstraße 20
01069 Dresden
Germany
0351/4659360
0351/4659490
M.Richter@ifw-dresden.de
www: Homepage

 

Prof. Dr. Gotthard Seifert
Technische Universität Dresden
Institut für Physikalische Chemie und Elektrochemie

Bergstraße 66b
01062 Dresden
0351/46337637
0351/46335953
gotthard.seifert@chemie.tu-dresden.de
www: Homepage

PROJECT RESEARCH ASSISTANT

 

ABSTRACT

The description of orbital magnetism in the frame of density functional theory should be improved in a systematic way by considering non-collinear magnetization densities in relativistic calculations with orbital polarization corrections. This scheme will be implemented in existing electronic structure codes for extended and Finite systems. It will be tested and compared with existing collinear implementations. Non-collinear magnetization densities, orbital moments, and magneto-crystalline anisotropy energies in transition metals and actinides in different chemical environments and different dimensions (3D-bulk, 2D-layers and surfaces, 1D-wires and tubes, 0D-clusters and molecules), will be evaluated.