Regensburg 2016 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 30: Superconductivity: Fe-based Superconductors - Theory
TT 30.6: Vortrag
Dienstag, 8. März 2016, 12:30–12:45, H19
The role of the d-filling in DFT+DMFT calculations of pnictides containing Chromium — •Martin Edelmann1, Luca de’ Medici2, Massimo Capone3, Gianluca Giovannetti3, and Giorgio Sangiovanni1 — 1ITPA Universitaet Wuerzburg, Wuerzburg, Germany — 2European Synchrotron Radiation Facility, Grenoble, France — 3Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy
In the recent years, transition-metal-pnictides gained attention as among them there are new high-Tc superconductors. The physical effects are strongly influenced by the Hund’s coupling and the extent of this influence directly depends on the orbital occupation. We calculate quasiparticle properties in Chromium-pnictide materials of different classes via DFT+DMFT. To this aim, we construct various localized bases, consisting of only the transition-metal d orbitals located around the chemical potential or also including ligands’ p states. We then analyze the orbital-resolved quasiparticle weight and the scattering rates as well as modifications of the Fermi surfaces due to electronic correlation. These help in understanding why the electronic properties of the various families are compatible with a localized as well as an itinerant picture.