Simplified models of the electronic structure
The group of Dr. Madsen develops in close collaboration with the ASG Modelling a framework for obtaining tight-binding models of the electronic structure by projecting the full density functional theory Hamiltonian on an atomic orbital-like minimal basis set.
Boltzmann?Transport?Properties (BoltzTraP) is a program for calculating the semi-classic transport coefficients.
Download the code?here.
If you are interested in a PhD position in this group, please have a look?here.
R. Stern. Thermal effects on electrical and dynamical properties of solids PhD Thesis, Ruhr-Universität Bochum (2017)
J. Wang. Structural transformations in Fe-C alloys: Atomistic modeling of grain boundaries and segregation in α iron PhD Thesis, Ruhr-Universität Bochum (2016)
S. Bhattacharya, G. Madsen. A novel p-type half-Heusler from high-throughput transport and defect calculations Journal of Materials Chemistry C, 4, 11261-11268, (2016)
R. Stern, G. Madsen. Ab initio investigation of the anomalous phonon softening in FeSi Physical Review B, American Physical Society, 94, 144304, (2016)
J. Wang, R. Janisch, G. Madsen, R. Drautz. First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries Acta Materialia, 115, 259-268, (2016)
Dr. Georg Madsen
Tel: +49 234 32 29313