数千种此前未知二维材料的从头算性质表征
Ab initio property characterisation of thousands of previously unknown 2D materials
AI总结：
本研究对4249种新发现的稳定单层二维材料开展DFT计算与C2DB工作流表征，系统提供力学、电子、磁性、拓扑及光学等性质数据。
摘要：
我们开展了大量密度泛函理论（DFT）计算，以确定4249种此前未被探索的单层晶体的稳定性和基本性质。这些单层构成了近期利用深度生成模型和系统化晶格装饰方案发现的更大二维（2D）材料组合中最稳定的子集（能量位于凸包0.1 eV/atom以内）。弛豫后的二维结构通过Computational 2D Materials Database（C2DB，计算二维材料数据库）的基本性质工作流进行处理，以评估动力学稳定性，并获得刚度张量、压电张量、形变势、Born电荷和Bader电荷、电子能带结构、有效质量、等离子体频率、费米面、投影态密度、磁矩、磁交换耦合、磁各向异性、拓扑指数、光学和红外极化率。我们提供了性质数据的统计概览，并重点介绍了若干有趣材料的具体实例。我们的工作揭示了二维化学空间中此前未知的部分，并为发现具有特定性质的二维材料提供了基础。所有数据均可在C2DB中获取。
英文摘要：
We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1 eV/atom of the convex hull) of a larger portfolio of two-dimensional (2D) materials recently discovered using a deep generative model and systematic lattice decoration schemes. The relaxed 2D structures are run through the basic property workflow of the Computational 2D Materials Database (C2DB) to evaluate the dynamical stability and obtain the stiffness tensor, piezoelectric tensor, deformation potentials, Born and Bader charges, electronic band structure, effective masses, plasma frequency, Fermi surface, projected density of states, magnetic moments, magnetic exchange couplings, magnetic anisotropy, topological indices, optical- and infrared polarisability. We provide statistical overviews of the property data and highlight a few specific examples of interesting materials. Our work exposes previously unknown parts of the 2D chemical space and provides a basis for the discovery of 2D materials with specific properties. All data is available in the C2DB.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
