Scientific Interests:

Our main research interest is the investigation of various physical and chemical problems in surface and materials science using density-functional based ab-initio methods. For the study of structural and dynamic properties surfaces, adsorbates and interfaces we use the MBPP Mixed-Basis Pseudopotential code (which has been and is still developed in our group in close collaboration with other scientific partners) and the CPMD Car-Parrinello Molecular Dynamics program package.

Surface Science / Heterogeneous Catalysis

Our group takes part in two projects (C6 and C11) in the Bochum collaborative research center (Sonderforschungsbereich) SFB 558 "Metal-Substrate Interactions in Heterogeneous Catalysis". The SFB 558 is focused on the study of the methanol synthesis reaction from synthesis gas (CO, CO₂, H₂) over ZnO- and Cu/ZnO-based catalysts. Specific investigations are being performed in the following fields:

• structure and composition of the catalyst surfaces at reaction conditions
• atomisitic origin of morphological changes of oxide supported metal clusters ("strong metal-support interaction")
• structure and properties of adsorbates (in particular water) on oxide surfaces
• calculation of STM images

Materials Science

• intermetallic compounds: properties of atomic defects, mechanisms of self-diffusion
• ferroelectric materials: modification of ferroelectricity at surfaces and interfaces (domain walls), critical thickness of ferroelectric thin films, ferroelectric properties of artificially layers perovskite oxides
• atomic and electronic strucuture of metal/oxide interfaces

Method Development

• mixed-basis pseudopotential code (MBPP) for periodic systems
• parametrization of tight-binding models and bond-order potentials from full DFT calculations

Curriculum Vitae:

• 1987-1994:
  Student of Physics and Mathematics at the University of Stuttgart
• 1993-1994:
  Diploma thesis at the Max-Planck-Institut für Metallforschung in Stuttgart under the supervision of Prof. Manfred Fähnle. Research project: "A mathematical scheme for the calculation of valence wave functions in the ionic core region in pseudopotential methods"
• 1995-1998:
  PhD in Physics at the Max-Planck-Institut für Metallforschung in Stuttgart under the supervision of Prof. Manfred Fähnle. Research project: "Development of a new ab-initio mixed-basis pseudopotential code and investigation of atomic defects in molybdenum and intermetallic compounds"
• 1995-1996:
  DAAD scholarship for a one year stay at the Ames Laboratory (USDOE) and the Department of Physics, Iowa State University, Ames, IA, USA, in the group of Prof. Kai-Ming Ho
• 1999-2000:
  Postdoc in the group of Prof. David Vanderbilt at the Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, USA
• 2000-today:
  Research Assistent (Habilitand) at the Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum in the group of Prof. Dominik Marx

Publications list

Group members

Collaborations:

Within the collaborative research center SFB 558:

• Theoretical Chemistry:
  

  Prof. Dr. Volker Staemmler,
  Dr. Karin Fink,
  Prof. Dr. Christof Hättig (Teilprojekte C1, C2, C11)

• Physical Chemistry:
  

  Prof. Dr. Christof Wöll,
  Dr. Franziska Traeger,
  Dr. Yuemin Wang,
  Dr. Alexander Birkner (Teilprojekte A4, C7, C8)

• Technical Chemistry:
  

  Prof. Dr. Martin Muhler,
  Prof. Dr. Olaf Hinrichsen (Teilprojekt A1)

Outside the collaborative research center SFB 558:

• Prof. Dr. Christian Elsässer, Fraunhofer-Institut für Werkstoffmechanik, Freiburg, Germany
  

  Method development: mixed-basis pseudopotential code, parametrization of tight-binding models and bond-order potentials from full DFT calculations Applications: Ferroelectric materials, atomic and electronic structure of metal/oxide interfaces (Schottky barriers)

• Dr. Ralf Drautz, Materials Modelling Laboratory, University of Oxford, UK
  

  Method development: parametrization of tight-binding-models and bond-order potentials from full DFT calculations

• Dr. Frank Lechermann, Centre de Physique Theorique (CPHT), Ecole Polytechnique, Paris, France
  

  Method development and implementation of new features into the mixed-basis pseudopotential code

• Prof. Dr. Ulrike Diebold, Physics Department, Tulane University, New Orleans, LA, USA
  

  Structure and dynamics of water layers on metal oxide surfaces (Car-Parrinello molecular dynamics simulations, calculation of STM images), kinetics of metal deposition on oxide surfaces