DFT studies of iron-based superconductors

The discovery of superconductivity in iron pnicticides has generated considerable interest. So far, however, not only the pairing mechanism, but even the basic electronic structure of these materials is not well understood. We use Density Functional Theory to understand the electronic and vibrational properties of LaOFeAs, which can be considered a prototype for iron pnictides. First, we calculate the phonon dispersions and electron-phonon coupling using linear response and show that standard Migdal-Eliashberg theory cannot explain the experimental Tc. Then we derive ab-initio an accurate tight-binding Hamiltonian, which allows us to elucidate the origin of the complicated band structure of iron pnicticides. As a first application of our model, we study itinerant magnetism.