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arXiv 2305.16640cond-mat.mes-hallcond-mat.str-el

魔角扭曲双层石墨烯中的晶格畸变、莫尔声子与弛豫电子能带结构

Lattice distortions, moiré phonons, and relaxed electronic band structures in magic-angle twisted bilayer graphene

Bo Xie, Jianpeng Liu

AI总结:

本文构建连续介质弹性模型研究魔角TBG的晶格弛豫与莫尔声子,并用有效连续介质模型获得与紧束缚计算高度一致的弛豫电子能带。

摘要:

在本工作中,我们对魔角扭曲双层石墨烯(TBG)中的晶格弛豫、声子性质以及弛豫电子结构进行了理论研究。我们构建了一个连续介质弹性模型,以研究魔角TBG的晶格动力学,其中同时考虑了面内和面外晶格位移。利用该模型计算得到的完全弛豫晶格结构与实验测量结果在定量上相符。此外,我们使用连续介质弹性模型研究了魔角TBG中的声子性质,其中面内声子模式与面外声子模式均被纳入并以同等方式处理。我们识别出不同类型的莫尔声子,包括面内滑动模式、柔软的面外弯曲模式以及面外呼吸模式。后两类声子模式表现出有趣的单极型、偶极型、四极型和八极型面外振动图样。此外,我们利用有效连续介质模型探究了弛豫莫尔超晶格结构对魔角TBG电子能带结构的影响,结果显示其与采用微观原子级紧束缚方法计算所得结果几乎完全一致。我们的工作为进一步研究魔角TBG中的电子-声子耦合效应及其与电子-电子相互作用的相互影响奠定了基础。

英文摘要:

In this work, we present a theoretical research on the lattice relaxations, phonon properties, and relaxed electronic structures in magic-angle twisted bilayer graphene (TBG). We construct a continuum elastic model in order to study the lattice dynamics of magic-angle TBG, where both in-plane and out-of-plane lattice displacements are take into account. The fully relaxed lattice structure calculated using such a model is in quantitative agreement with experimental measurements. Furthermore, we investigate the phonon properties in magic-angle TBG using the continuum elastic model, where both the in-plane and out-of-plane phonon modes are included and treated on equal footing. We identify different types of moiré phonons including in-plane sliding modes, soft out-of-plane flexural modes, as well as out-of-plane breathing modes. The latter two types of phonon modes exhibit interesting monopolar, dipolar, quadrupolar, and octupolar-type out-of-plane vibration patterns. Additionally, we explore the impact of the relaxed moiré superlattice structure on the electronic band structures of magic-angle TBG using an effective continuum model, which shows nearly exact agreement with those calculated using a microscopic atomistic tight-binding approach. Our work lays foundation for further studies on the electron-phonon coupling effects and their interplay with $e$-$e$ interactions in magic-angle TBG.

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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