AI 中文总结
本文开发了适用于1T-MX₂单层的11带Slater-Koster紧束缚方法，建立了该材料体系微观电子结构、量子几何与光学响应的联系，确立光学谱重可作为量子几何的实验探针。
AI 中文摘要
具有中心反演对称性的1T-MX₂单层（MLs）因量子几何、电子能带结构与带隙特性间的相互作用所产生的有趣输运性质及潜在技术应用而受到广泛关注。尽管存在丰富的物理现象，但同时捕捉这些性质的全面微观紧束缚（TB）描述仍未充分建立，而第一性原理方法在跨不同材料与微扰的系统研究中计算成本高昂。本文中，我们开发了可迁移的11带Slater-Koster紧束缚描述，用于ML 1T-MX₂过渡金属二硫化物（TMDs），并利用它建立其微观电子结构、量子几何与光学响应间的联系。该模型基于正交轨道基组，由晶体几何与对称性约束的SK参数构建，针对ML ZrS₂和HfS₂的材料特定参数化来自密度泛函理论（DFT）计算。所得的基于几何的哈密顿量能准确描述低能电子结构，为扩展至更广泛的同构1T-MX₂家族的分析提供了自然框架。我们发现， pristine单层具有有限的量子度量，由于近带隙能量分离小且金属-硫族p-d杂化强，主要贡献集中在两个最高占据带。此外，我们验证了带间f求和规则，该规则将积分光学谱重直接与布里渊区平均的量子度量关联。我们的结果确立光学谱重作为占据布洛赫态量子几何的实验可及探针，并为连接1T-MX₂家族的电子结构、量子几何与可测量光学响应提供了统一的微观框架。
英文摘要
Centrosymmetric 1T-MX$_2$ monolayers(MLs) have attracted considerable attention owing to their intriguing transport properties and potential technological applications arising from the interplay among quantum geometry, electronic band structure, and band-gap characteristics. Despite this rich physics, a comprehensive microscopic tight-binding(TB) description that simultaneously captures these properties remains insufficiently established, while first-principles approaches can be computationally demanding for systematic investigations across different materials and perturbations. Here, we develop a transferable eleven-band Slater-Koster TB description of ML 1T-MX$_2$ TMDs and use it to establish a connection among their microscopic electronic structure, quantum geometry, and optical response. The model is constructed in an orthogonal orbital basis from the crystal geometry and symmetry-constrained SK parameters, with material-specific parametrizations obtained from DFT calculations for ML ZrS$_2$ and HfS$_2$. The resulting geometry-based Hamiltonian accurately describes the low-energy electronic structures and provides a natural framework for extending the analysis to the broader isostructural 1T-MX$_2$ family. We find that the pristine MLs possess a finite quantum metric, with the dominant contribution concentrated in the two highest occupied bands owing to the small near-gap energy separation and strong metal-chalcogen $p$-$d$ hybridization. Furthermore, we verify the interband $f$-sum rule, which directly relates the integrated optical spectral weight to the Brillouin-zone-averaged quantum metric. Our results establish optical spectral weight as an experimentally accessible probe of the quantum geometry of occupied Bloch states and provide a unified microscopic framework for connecting electronic structure, quantum geometry, and measurable optical responses across the 1T-MX$_2$ family.
Comments14 pages, 8 figures, comments are most welcome
