Research

Research interests

The group is dealing with ab-initio calculations based on density functional theory (DFT). We focus on code development as well as on their application to a variety of crystalline solids, ranging from simple metals to high temperature superconductors, and from conventional semiconductors to organic molecular crystals. Thereby we study structural and electronic properties, and investigate the effects of pressure, electron-phonon coupling, electron-electron scattering, as well as light-matter interaction.

Our own code development is mainly based on the all-electron full-potential linearized augmented planewave (LAPW) method. We have implemented ground-state as well as excited-state properties, where the latter are described by many-body perturbation theory (MBPT) or time-dependent DFT (TDDFT).

Some of our favorite materials are mentioned explicitely in the following:

	One major research field are organic semiconductors. Combining the flexibility of plastic materials with the optical properties similar to conventional semiconductors, polymers and organic molecular crystals are top candidates for opto-electronic devices. Hence the optical properties, and the structure-property relationship in general are of special interest.
	Another long-term project regards the elecronic, structural, and vibrational properties of high-temperature superconductors. Thereby the effect of doping, pressure, and composition as well as their interplay was a central point of our investigations over the last years.
	The low-dimensional ladder-type compounds NaV2O5, MgV2O5, and CaV2O5 are subject of a recent research project.