Research interests:

Surface physics and catalysis: First-principles investigations of the structural, electronic and chemical properties of metallic, oxidic and sulfidic surfaces, investigation of the adsorption of molecules on these surfaces. Simulation of catalytic reactions on solid surfaces and at the inner surfaces of mesoporous aluminoslicates (zeolites).

Magnetic properties of bulk solids, thin layers, multilayers and nanostructures: Noncollinear magnetism in metals and intermetallic compounds, spin-density waves; calculation of the structural, electronic and magnetic properties of surfaces, thin films, multilayers and one-dimensional nanostructures; investigation of the adsorbate-induced modification of magnetic surfaces and layers .

Structural, electronic, magnetic and dynamic properties of quasiperiodic and aperiodic materials: Ab-initio simulation of the properties of molten metals, semiconductors and alloys, investigation of the structural and electronic properties (incl. transport properties) of quasicrystals and related crystalline compounds.

Present Status of Research:

Development of computational tools: Extension of the efficiency and functionality of the Vienna ab-initio simulation program . Development of Kubo-Greenwood calculations of the electronic conductivity for large quasiperiodic approximants and complex crystalline compounds.

Surface physics and catalysis: Ab-initio calculations of reaction barriers and reaction rates for CO-oxidation and CO/NO redoc-reactions on various metallic surfaces. Energetic profiles for hydrodesulfurization reactions of thio-hydrocarbon molecules. Dearomatozation reactions. Molecular adsorption and catalytic reactions in the pores of zeolites. Dynamic studies of dissociation reactions.

Magnetism and magnetic materials. Noncollinear magnetic structures of $\alpha$-Mn and Mn-based intermetallic compounds. Structural and magnetic properties of Manganites showing GMR. Growth, reconstruction and magnetism of ultrathin magnetic films and multilayers . Spin-density waves in bulk Cr and Cr-based multilayers. Magnetic nanowires.

Structural and electronic properties of aperiodic materials. Investigation of the atomic structure, electronic spectra and transport properties of icosahedral, decagonal and dodecagonal compounds. Ab-initio MD-simulations of the structure, dynamics and electronic properties of liquid alloys with strong chemical interactions.