Evidence of Haldane-Chain Physics in an Fe-Dehydroindigo Coordination Polymer
Abstract
We investigate whether an Fe--dehydroindigo coordination polymer can support Haldane-chain physics in its intrinsic, substrate-free limit. Spin-orbit-coupled density-functional-theory calculations and magnetic energy mapping yield a nearly isotropic antiferromagnetic coupling, together with much weaker single-ion anisotropy. Using these parameters, exact diagonalization and density-matrix renormalization group calculations give a nondegenerate ground state separated from the lowest triplet-derived excitations by a gap of about $13−−14$~meV, on the scale expected for the spin-1 Haldane gap. The anisotropy produces only a small splitting of the low-energy modes. The dynamical spin structure factor places the lowest spectral weight near the antiferromagnetic wave vector q=π. These results identify the isolated cis-dehydroindigo chain as a material-specific coordination-polymer platform whose microscopic interactions place it in a gapped regime consistent with Haldane-chain physics.
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BibTeX
@misc{chakraborty2026evidence,
title = {{Evidence of Haldane-Chain Physics in an Fe-Dehydroindigo Coordination Polymer}},
author = {Ritam Chakraborty and T. V. Ramakrishnan},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.06684},
eprint = {2609.06684},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.06684},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Evidence of Haldane-Chain Physics in an Fe-Dehydroindigo Coordination Polymer
AU - Ritam Chakraborty
AU - T. V. Ramakrishnan
PY - 2026
DA - 2026/09/09
PB - arXiv
DO - 10.48550/arxiv.2609.06684
UR - https://arxiv.org/abs/2609.06684
AB - We investigate whether an Fe--dehydroindigo coordination polymer can support Haldane-chain physics in its intrinsic, substrate-free limit. Spin-orbit-coupled density-functional-theory calculations and magnetic energy mapping yield a nearly isotropic antiferromagnetic coupling, together with much weaker single-ion anisotropy. Using these parameters, exact diagonalization and density-matrix renormalization group calculations give a nondegenerate ground state separated from the lowest triplet-derived excitations by a gap of about $13−−14$~meV, on the scale expected for the spin-1 Haldane gap. The anisotropy produces only a small splitting of the low-energy modes. The dynamical spin structure factor places the lowest spectral weight near the antiferromagnetic wave vector q=π. These results identify the isolated cis-dehydroindigo chain as a material-specific coordination-polymer platform whose microscopic interactions place it in a gapped regime consistent with Haldane-chain physics.
ER -