通过冷冻手性声子理解手性电荷密度波

IF 9.4 1区 材料科学 Q1 CHEMISTRY, PHYSICAL npj Computational Materials Pub Date : 2024-11-19 DOI:10.1038/s41524-024-01440-1
Shuai Zhang, Kaifa Luo, Tiantian Zhang
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引用次数: 0

摘要

电荷密度波(CDW)在固体中被发现的范围很广,但其微观性质在大多数现实材料中仍不透明,而最近研究的具有手性结构畸变的手性材料仍不清楚。本文试图从电子-声子耦合的角度来理解手性声子对手性 CDW 转变的驱动力。我们以原型单层 1T-TiSe2 为案例,揭示了 CDW 转变中手性的缺失,并提出了在实验中设计 CDW 手性的一般方法,即对称性破坏刺激。作为手性 CDW(CCDW,打破了二维/三维系统中的镜像/反转对称性)的基准,我们还研究了非弹性散射模式。我们注意到,由软手性声子引起的布拉格峰轮廓的各向异性变化可以显示出手性 CDW 的显著特征。我们的发现为从手性声子的角度理解 CCDW(尤其是范德华材料中的 CCDW)铺平了道路,并为操纵 CDW 的手性提供了有力的方法。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Understanding chiral charge-density wave by frozen chiral phonon

Charge density wave (CDW) is discovered within a wide interval in solids, however, its microscopic nature is still not transparent in most realistic materials, and the recently studied chiral ones with chiral structural distortion remain unclear. In this paper, we try to understand the driving forces of chiral CDW transition by chiral phonons from the electron-phonon coupling scenario. We use the prototypal monolayer 1T-TiSe2 as a case study to unveil the absence of chirality in the CDW transition and propose a general approach, i.e., symmetry-breaking stimuli, to engineer the chirality of CDW in experiments. Inelastic scattering patterns are also studied as a benchmark of chiral CDW (CCDW, which breaks the mirror/inversion symmetry in 2D/3D systems). We notice that the anisotropy changing of Bragg peak profiles, which is contributed by the soft chiral phonons, can show a remarkable signature for CCDW. Our findings pave a path to understanding the CCDW from the chiral phonon perspective, especially in van der Waals materials, and provides a powerful way to manipulate the chirality of CDW.

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来源期刊
npj Computational Materials
npj Computational Materials Mathematics-Modeling and Simulation
CiteScore
15.30
自引率
5.20%
发文量
229
审稿时长
6 weeks
期刊介绍: npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings. Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.
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