Berlin 2024 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 10: Electron Theory of Magnetism and Correlations/Other Theory
MA 10.4: Vortrag
Montag, 18. März 2024, 15:45–16:00, EB 107
Electronic and magnetic structures of AgCrX2 (X=S, Se, Te) through first-principles density functional theory — •Seo-Jin Kim1, Gesa Siemann2, Chiara Bigi2, Phil King2, Giovanni Vinai3, Vincent Polewczyk3, Haijing Zhang1, Michael Baenitz1, and Helge Rosner1 — 1MPI CPfS, Dresden, Germany — 2SUPA, University of St. Andrews, St. Andrews, UK — 3IOMCNR, Laboratorio TASC, Trieste, Italy
We present a comprehensive study of the electronic and magnetic structures of AgCrX2 (X=S, Se, Te) using first-principles density functional theory. The dichalcogenide AgCrX2 forms a layered triangular lattice akin to delafossite systems, but it lacks inversion symmetry. This absence contributes to unique properties, such as the spin-polarized surface state [1] and the unconventional anomalous Hall effect [2] in AgCrSe2. Our previous experiments on AgCrSe2 revealed a complex magnetic spin texture with a long cycloidal coupling in the plane and an anti-parallel coupling between layers below TN=32K [3]. This investigation aims to analyze electronic structure variations resulting from different covalency introduced by substituting chalcogen atoms. Additionally, using hopping parameters extracted by the Wannier function approach, we explore the intricate interplay between crystal and magnetic structures across all compounds of the series.
[1] G.-R. Siemann et al., npj Quantum Mater. 8, 61 (2023). [2] S.-J. Kim et al., arXiv:2307.03541, Advanced Science (accepted; 2023). [3] M. Baenitz et al., Physical Review B, 104, 134410 (2021).