SKM 2023 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 27: Electron Theory of Magnetism and Correlations
MA 27.1: Vortrag
Mittwoch, 29. März 2023, 09:30–09:45, HSZ 403
Electronic structure of the non-centrosymmetric antiferromagnetic AgCrSe2 — •Seo-Jin Kim1, Haijing Zhang1, Marcus Schmidt1, Michael Baenitz1, Gesa Siemann2, Chiara Bigi2, Phil D. C. King2, Vincent Polewczyk3, Giovanni Vinai3, and Helge Rosner1 — 1MPI CPfS, D-01187 Dresden, Germany — 2IOM-CNR, Laboratorio TASC, Area Science Park, S.S. 14 km 163.5, Trieste I-34149, Italy — 3School of Physics and Astronomy, University of St. Andrews, St. Andrews KY16 9SS, United Kingdom
We present the theoretical studies of the electronic structure and the anomalous Hall effect in AgCrSe2 based on density functional theory together with experimental results. AgCrSe2 is a layered triangular lattice system that lacks inversion symmetry. It exhibits a cycloidal coupling in the CrSe2 layer with a small angle and an antiferromagnetic coupling between adjacent layers with a small canting along c-axis. The comparison of the Cr partial DOS determined from the photoemission measurements and the magnetic LDA+U calculations with a value of U = 0.75 eV shows a good agreement. This reveals that this compound is rather weakly correlated due to a strong hybridization with the ligands. The Se 4p states are dominating near the Fermi energy, resulting in a sizable band split of the order of 300 meV induced by the SOC. This system shows an unconventional anomalous Hall effect. The anomalous Hall conductivity is calculated based on the Berry curvature using an effective model constructed by the Wannierisation. The calculated σxy shows a good agreement to the experiments.