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TT: Fachverband Tiefe Temperaturen
TT 94: Correlated Magnetism – Low-Dimensional Systems
TT 94.3: Talk
Friday, March 13, 2026, 10:00–10:15, HSZ/0101
Crystal structure, electronic structure and magnetism in the binary compounds Cr3S4 and Cr3Se4 — •Helge Rosner1, Seojin Kim1, Yurii Prots1, Vincent Morando2, Oksana Zaharko2, Jörg Sichelschmidt1, Marcus Schmidt1, and Michael Baenitz1 — 1Max-Planck-Institut für Chemische Physik fester Stoffe, 01187 Dresden, Germany — 2Laboratory for Neutron Scattering and Imaging, 5232 Villigen PSI, Switzerland
Cr3X4 (X = S, Se) crystallises in a monoclinic lattice, structurally closely related to the rhombohedral chalcogenite delafossite-like systems AgCrX2. In contrast to these intrinsically semiconducting materials with a nonmagnetic monovalent cation site, in Cr3X4 the distorted triangular CrX2 layers are separated by a formally trivalent and magnetic ion. In consequence, the interlayer distance is strongly reduced, making the system more three dimensional, and thus strongly increasing the magnetic ordering temperature. Here, we present a joint experimental and theoretical study of the binary material Cr3X4, including thermodynamic measurements, high resolution XRD, neutron scattering and density functional band structure calculations. Our data consistently demonstrate that the metallic systems undergo an antiferromagnetic ordering up to 160 K which is strongly coupled to the crystal lattice. The band structure calculations show that the conduction bands originate from strongly hybridised Cr-X states with sizeable spin-orbit interaction. In a detailed comparison, we will highlight similarities and differences between Cr3X4 and the chalcogenite delafossites, including samples with mixed occupation on the X site.
Keywords: magneto structural transition; electronic structure; density functional theory