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TT: Fachverband Tiefe Temperaturen
TT 54: Fe-based Superconductors
TT 54.11: Vortrag
Donnerstag, 19. März 2020, 12:15–12:30, HSZ 201
Ab initio investigation of dipole-dipole interactions in response to lattice distortions in FeSe — •Felix Lochner1, Ilya Eremin2, Tilmann Hickel1, and Jörg Neugebauer1 — 1Max-Planck-Institut für Eisenforschung, 40237 Düsseldorf, Germany — 2Theoretische Physik III, Ruhr-Universität Bochum, 44801 Bochum, Deutschland
The electronic structure in unconventional superconductors holds a key to understand the momentum-dependent pairing interactions and the resulting superconducting gap function. In superconducting Fe-based chalcogenides, there have been controversial results regarding the importance of the kz dependence of the electronic dispersion, including non-trivial topology and the gap structure and the pairing mechanisms of iron-based superconductivity. Here, we present a detailed investigation of the dipole-dipole response in FeSe, known as van-der-Waals (vdW) interaction, and its interplay with magnetic disorder and real space structural properties. Using density functional theory we show that they need to be taken into account upon investigation of the 3-dimensional effects, including non-trivial topology, of FeSe1−xTex and FeSe1−xSx systems. In addition, the impact of paramagnetic disorder is considered within the spin-space average approach. Our calculations show, that the PM relaxed structure supports the picture of different competing ordered magnetic states in the nematic regime, yielding magnetic frustration.