Dresden 2026 – scientific programme
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MA: Fachverband Magnetismus
MA 34: Computational Magnetism I
MA 34.9: Talk
Wednesday, March 11, 2026, 17:15–17:30, HSZ/0004
Anisotropic Ligand-Mediated Magnetic Interactions in Strongly Correlated Layered Antiferromagnet GdTe3 — •Sergii Grytsiuk1, Patrik Thunström2, Mikhail I. Katsnelson1, and Malte Rösner1 — 1Radboud University, Institute for Molecules and Materials, Nijmegen, The Netherlands — 2Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
In this study, we investigate the magnetic properties of GdTe3 through first-principles calculations and spin-dynamics simulations. We reveal that its complex phase diagram arises from the interplay between the antiferromagnetic isotropic exchange of Gd localized f- and delocalized d-states and the substantial anisotropic exchange with Te ligand-conducting p-states. Despite the half-filled nature of Gd-f states suggesting a lack of magnetocrystalline anisotropy (MCA), we identify that the anisotropic coupling of it with ligand states serves as the primary source of MCA. This coupling is significantly influenced by the magnetic ordering of neighboring localized spins and is sensitive to charge density waves (CDW). It can also be tuned via magnetic field, temperature, and pressure. By linking the ligand spin-orbit coupling and induced magnetic moments to the effective interactions among localized spins, we successfully reproduce the experimental magnetic susceptibility across varying temperatures, magnetic fields, and pressures.
Keywords: Magnetic interactions; First principles calculations; s-d exchange; Monte Carlo and spin dynamics simulations; Strongly correlated van der Waals materials