2025/07/14 by Zhang, Yang, Laurell, Pontus, Alvarez, Gonzalo +4
#FOS: Physical sciences #Strongly Correlated Electrons (cond-mat.str-el)
paper · doi:10.48550/arxiv.2507.09870
Motivated by recent developments in the study of quasi-one-dimensional iron systems with Fe2+, we comprehensively study the Fe3+ chalcogenide chain system. Based on first-principles calculations, the Fe3+ chain has a similar electronic structure as discussed before in the iron 2+ chain, due to similar FeX4 (X = S or Se) tetrahedron chain geometry. Furthermore, a three-orbital electronic Hubbard model for this chain was constructed by using the density matrix renormalization group method. A robust antiferromagnetic coupling was unveiled in the chain direction. In addition, in the intermediate electronic correlation U/W region, we found an interesting orbital-selective Mott phase with the coexistence of localized and itinerant electrons (U is the on-site Hubbard repulsion, while W is the electronic bandwidth). Furthermore, we do not observe any obvious pairing tendency in the Fe3+ chain in the electronic correlation U/W region, where superconducting pairing tendencies were reported before in iron ladders. This suggests that superconductivity is unlikely to emerge in the Fe3+ systems. Our results establish with clarity the similarities and differences between Fe2+and Fe3+ iron chains, as well as iron ladders.