Dresden 2017 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 70: Superconductivity: Fe-based Superconductors - Theory
TT 70.10: Vortrag
Donnerstag, 23. März 2017, 17:45–18:00, HSZ 103
Structural Properties and Magnetic Behavior of the New Iron-based Superconductor CaKFe4As4 — •Felix Lochner1,2, Ilya Eremin2, and Tilmann Hickel1 — 1Computergestütztes Materialdesign, Max-Planck-Institut für Eisenforschung, Düsseldorf, Germany — 2Theoretische Physik III, Ruhr-Universität Bochum, Bochum, Germany
The iron-based superconductor CaKFe4As4 is one of the most famous representative of the new 1144 family of the iron pnictides. Because of the combination of alcali and alcaline-earth metals CaKFe4As4 is hole-doped itself and reaches a transition temperature of Tc=35 K [1]. We calculate ab initio the electronic structure and internal parameters by using density functional theory for several magnetic configurations. In contrast to other iron-based superconductors we find that the dxy-orbital contributes not much to the Fermi-surface, whereas the dx2−y2- and dz2-orbitals are showing a strong contribution. This behavior is related to the shift of the FeAs-layer away from its high-symmetry position [2]. Hereby we focus on the orbital-resolved electronic band-structure to estimate the strength of the electronic interactions.
[1] W. R. Meier et. al., PRB 94, 064501 (2016)
[2] D. Mou et. al., arXiv:1606.05643