Fe-脱氢靛蓝配位聚合物中Haldane链物理的证据
Evidence of Haldane-Chain Physics in an Fe-Dehydroindigo Coordination Polymer
- Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR)（贾瓦哈拉尔·尼赫鲁高级科学研究中心）
- Indian Institute of Science（印度科学学院）
机构由 AI 辅助整理，请以论文原文为准。
AI总结：
通过DFT和磁映射计算，发现Fe-脱氢靛蓝配位聚合物具有近各向同性反铁磁耦合，其能隙和自旋结构因子表明该材料可实现Haldane链物理。
AI中文摘要：
我们研究了Fe-脱氢靛蓝自旋交叉配位聚合物在其固有的、无衬底极限下是否能支持Haldane链物理。自旋轨道耦合密度泛函理论计算和磁能映射得出近各向同性的反铁磁耦合$J_{\mathrm H}=32.206$~meV，以及弱得多的单离子各向异性。利用这些参数，精确对角化和密度矩阵重正化群计算给出非简并基态，其与最低的三重态衍生激发之间的能隙约为$13$--$14$~meV，处于自旋1 Haldane能隙的预期尺度。各向异性仅导致低能模式的小分裂。动力学自旋结构因子将最低谱权重置于反铁磁波矢$q=\pi$附近。这些结果将孤立的顺式脱氢靛蓝链确定为一种材料特定的配位聚合物平台，其微观相互作用使其处于与Haldane链物理一致的能隙态。
英文摘要：
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.
