2026/04/02 by Kang Lee, Hong-Suk Choi, K. -W. Lee +1
Materials Science · Physics and Astronomy · #2D Materials and Applications #Ab initio #Ab initio quantum chemistry methods #Antiferromagnetism #Coulomb #Electronic band structure #Electronic structure #Exchange interaction #Ferromagnetism #Heusler alloys: electronic and magnetic properties #Superexchange #Topological Materials and Phenomena
paper · pdf · open access · doi:10.1088/1361-648x/ae8636
published in Journal of Physics Condensed Matter 38(28), 285802 (IOP Publishing)
openalex publication_date 2026/07/03 · openalex created_date 2026/07/04 · openalex updated_date 2026/08/05
calculations, we investigate the magnetic ground states of quasi-one-dimensional insulating CrSb(= S, Se) with infinite double-rutile chains. Within conventional band theory, without explicit Coulomb correlations (), we obtain band gaps in close agreement with experiment. Remarkably, we find that the magnetic order is highly sensitive to the Cr-Cr bond length: increasing the bond length induces a transition from antiferromagnetic to ferromagnetic order at a critical distanceÅ. Accordingly,lies near the transition boundary, whereasis robustly ferromagnetic, in good agreement with experiment. Analysis of the exchange interactions reveals that the first-order phase transition is dominated by a sign reversal of the intrachain nearest-neighbor superexchangemediated by chalcogen ions, while the intrachain direct exchangeremains ferromagnetic and changes only gradually. This behavior reflects an emergent Bethe-Slater-like behavior driven by competing exchange pathways in a quasi-1D transition-metal system, where the competition betweenanddictates the magnetic ground state. Besides, the electronic structures of the ground states of each compound are investigated.