发表机构
City College of New York; The Graduate Center, City University of New York; Flatiron Institute; Bates College（纽约市立学院; 纽约市立大学研究生院; 平研究所; 贝茨学院）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
该研究在量子电动力学密度泛函理论框架内提出光子多体色散泛函的周期性表述，结合q点采样应用于双层hBN和石墨烯，证实腔真空涨落可作为调控范德华材料结构性质的旋钮。
AI 中文摘要
在腔量子材料领域，光学腔的真空涨落可用于在无外部驱动的情况下改性量子材料的基态性质。一个例子是层状二维范德华（vdW）材料中的范德华/色散相互作用，其中非加和长程关联可主导层间结合。虽然已利用从头算方法预测和描述了分子系统中此类相互作用的腔诱导变化，但对于扩展材料，目前尚无有效的描述方法。本研究通过在量子电动力学密度泛函理论（QEDFT）框架内引入光子多体色散（pMBD）泛函的周期性表述，填补了这一空白。将该方法结合高效的q点采样应用于双层六方氮化硼（hBN）和石墨烯，我们预测随着光-物质耦合强度的增加，会出现腔改性堆叠、平衡层间距增大以及层呼吸模式软化的现象。我们的结果确立了腔真空涨落作为范德华材料结构性质的调控旋钮。
英文摘要
In the field of cavity quantum materials, vacuum fluctuations of optical cavities are used for modifying ground-state properties of quantum materials without external driving. Here, one example is the van der Waals (vdW)/dispersion interaction in layered 2D vdW materials, where non-additive long-range correlations can dominate the interlayer binding. While cavity-induced changes of such interactions have been predicted and described using ab initio methods for molecular systems, no efficient description exists yet for extended materials. In this Letter, we close this gap by introducing a periodic formulation of the photon many-body dispersion (pMBD) functional within quantum electrodynamical density-functional theory (QEDFT). Applying this method with efficient $\textbf{q}$-point sampling to bilayer hBN and graphene, we predict cavity-modified stacking, increased equilibrium interlayer distances, and softened layer breathing modes with increasing light-matter coupling strength. Our results establish cavity vacuum fluctuations as a tuning knob for the structural properties of vdW materials.
Comments13 pages, 6 figures, v2: added Supplemental Material
