Berlin 2018 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 52: Superconductivity: Fe-based Superconductors - FeSe and LiFeAs
TT 52.10: Talk
Wednesday, March 14, 2018, 12:00–12:15, HFT-FT 101
Interplay of structural properties and magnetic disorder in FeSe: Density-functional theory calculations — •Felix Lochner1,2, Ilya Eremin2, Jörg Neugebauer1, and Tilmann Hickel1 — 1Max-Planck-Institut für Eisenforschung, Düsseldorf, Deutschland — 2Institut für Theoretische Physik III, Ruhr-Universität Bochum, Bochum, Deutschland
We calculate the effect of local magnetic moments and particularly their paramagnetic disorder on the normal state of a prototype iron-based superconductor FeSe. For this purpose the spin-space averaging approach [1] for density functional theory (DFT) calculations is applied.
Here, we analyze the structural parameters of FeSe, the impact on the electronic properties as well as the interplay of electronic and phononic degrees of freedom in the paramagnetic state. In contrast to original non-magnetic DFT calculations [2], the results in the paramagnetic state agree after relaxation with experimentally observed lattice parameters with an error less than 5%. Based on this achievement a DFT based understanding of the mechanisms underlying the superconducting behavior and driving the nematic transition of FeSe seems now to be feasible.
F. Körmann, A. Dick, B. Grabowski, T. Hickel, J. Neugebauer, Phys. Rev. B 85, 125104 (2012).
L. Boeri, M. Calandra, I. I. Mazin, O. V. Dolgov, and F. Mauri Phys. Rev. B 82, 020506(R) (2010)