线偏振真空场下腔材料工程的对称规则

中文摘要 AI 辅助

腔材料工程旨在通过与腔内真空涨落耦合调控材料性质，是快速发展的领域。尽管已取得显著进展，但多数研究聚焦于特定材料与腔构型。本文通过全面的群论分析，建立了线偏振腔光子模式下腔材料工程的通用对称规则。通过分析无有效光子的量子电动力学哈密顿量的对称性，对所有晶体学点群因腔模式诱导的对称破缺模式进行了完整分类。随后通过量子电动力学密度泛函理论计算验证了该框架的有效性，具体解释了立方BaTiO₃在不同腔模式构型下由腔诱导的简并带分裂差异，以及单层MoS₂因对称破缺导致的腔修正红外与拉曼光谱。研究结果凸显了对称性在腔材料工程中的核心作用，为该领域未来研究提供了通用指导。

英文摘要

Cavity materials engineering, aiming to manipulate material properties by coupling to vacuum fluctuations inside a cavity, is a rapidly advancing field. Despite significant progress, most studies to date have focused on specific materials and cavity configurations. Here, through a comprehensive group-theoretical analysis, we establish general symmetry rules for cavity materials engineering with linearly polarized cavity photon modes. By analyzing the symmetry of the Pauli-Fierz Hamiltonian within the long-wavelength approximation, we provide a classification of the symmetry-breaking patterns induced by cavity modes for all crystallographic point groups. The power of this framework is then demonstrated by quantum-electrodynamical density functional theory calculations. In particular, we explain the distinct cavity-induced lifting of band degeneracies in cubic BaTiO$_3$ for different cavity mode configurations, and the cavity-modified infrared and Raman spectra of monolayer MoS$_2$ due to symmetry breaking. Our results highlight the central role of symmetry in cavity materials engineering and provide general guidelines for future studies in this field.

发表机构

• Max Planck Institute for the Structure and Dynamics of Matter（马克斯·普朗克结构动力学研究所）
• The Hamburg Centre for Ultrafast Imaging（汉堡超快成像中心）
• Institute for Theory of Statistical Physics, RWTH Aachen University（亚琛工业大学统计物理理论研究所）
• JARA Fundamentals of Future Information Technology（JARA未来信息技术基础）
• Department of Electrophysics, National Yang Ming Chiao Tung University（国立阳明交通大学电波学系）
• Initiative for Computational Catalysis, The Flatiron Institute, Simons Foundation（西蒙斯基金会平顿研究所计算催化倡议）

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