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arXiv 2401.01669cond-mat.str-elcond-mat.mtrl-sci
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TiSe2中手性电荷密度波的微观起源

Microscopic Origin of Chiral Charge Density Wave in TiSe2

Hyeonjung Kim, Kyung-Hwan Jin, Han Woong Yeom

AI总结:

本研究结合STM和DFT计算,揭示了TiSe2中手性电荷密度波源于Se-Ti键畸变的螺旋性及层间平移,该结构打破反演与反射对称性,能量低于传统非手性模型,为层状材料的CDW手性提供了原子级理解。

摘要:

手性电荷密度波(CDW)在低维系统中被广泛观察到与各种涌现相纠缠,但其微观起源一直难以捉摸。我们使用扫描隧道显微镜(STM)和密度泛函理论(DFT)计算重新研究了TiSe$_{2}$具有代表性但存在争议的手性CDW。我们的STM数据明确揭示了顶层Se层在相反手性畴中的手性畸变,这些畴由一种新颖的畴壁连接。DFT计算发现了手性CDW的原子结构,该结构具有$C2$对称性,且反演和反射对称性被打破。手性由Se-Ti键畸变的螺旋性及其在相邻层之间的平移决定。当前结构很好地重现了STM图像,且能量低于流行的非手性$P\ar{3}c1$结构模型。我们的结果提供了对TiSe$_{2}$中CDW手性的原子级理解,可供广泛存在CDW的单层和层状材料参考。

英文摘要:

Chiral charge density wave (CDW) is widely observed in low dimensional systems to be entangled with various emerging phases but its microscopic origin has been elusive. We reinvestigate the representative but debated chiral CDW of TiSe$_{2}$ using scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. Our STM data reveal unambiguously the chiral distortion of the topmost Se layer in domains of opposite chirality, which are interfaced with a novel domain wall. DFT calculations find the atomic structure of the chiral CDW, which has a $C2$ symmetry with the inversion and reflection symmetry broken. The chirality is determined by the helicity of Se-Ti bond distortions and their translation between neighboring layers. The present structure reproduces well the STM images with lower energy than the prevailing non-chiral $P\bar{3}c1$ structure model. Our result provides the atomistic understanding of the CDW chirality in TiSe$_{2}$, which can be referred to in a wide class of monolayer and layered materials with CDW.

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。

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