Regensburg 2025 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 9: Correlated Magnetism – Low-Dimensional Systems
TT 9.7: Talk
Monday, March 17, 2025, 16:45–17:00, H33
Crystal structure, electronic structure and magnetism in the binary compound Cr3Se4 — •Helge Rosner1, Seojin Kim1, Yurii Prots1, Vincent Morano2, 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
Cr3Se4 crystallises in a monoclinic lattice, structurally closely related to the rhombohedral chalcogenite delafossite-like systems ACrX2 with A = Na, Cu, Ag and X = S, Se. In contrast to these intrinsically semiconducting materials with a nonmagnetic monovalent A site, in Cr3Se4 the distorted triangular CrSe2 layers are separated by a formally trivalent and magnetic ion. In consequence, the inter-layer 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 Cr3Se4, including thermodynamic measurements, high resolution XRD, neutron scattering and density functional band structure calculations. Our data consistently demonstrate that the metallic system undergoes an antiferromagnetic ordering at about 160 K which is strongly coupled to the crystal lattice.
The band structure calculations show that the conduction bands originate from strongly hybridised Cr-Se states with sizeable spin-orbit interaction. In a detailed comparison, we will highlight the similarities and differences between Cr3Se4 and the chalcogenite delafossites.
Keywords: magneto structural transition; electronic structure; density functional theory