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arXiv 2311.07533cond-mat.str-el
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转角双层MoTe$_2$的迁移学习弛豫、电子结构与连续模型

Transfer learning relaxation, electronic structure and continuum model for twisted bilayer MoTe$_2$

Ning Mao, Cheng Xu, Jiangxu Li, Ting Bao, Peitao Liu, Yong Xu, Claudia Felser, Liang Fu, Yang Zhang

AI总结:

本研究针对转角双层MoTe₂莫尔系统的晶格弛豫效应,结合两种第一性原理计算方法对比范德华修正效果,构建了宽角度适用的连续模型并完成多体模拟,为莫尔电子结构研究提供了更完备的理论工具。

摘要:

大规模莫尔系统具有极高的灵敏度,即使是微小的原子位移也会导致电子结构发生显著变化。本文采用两种方法研究了转角双层MoTe$_2$中晶格弛豫对莫尔能带结构的影响:(a)低至2.88°的大规模平面波基组第一性原理计算;(b)低至1.1°的迁移学习结构弛豫+局域基组第一性原理计算。我们使用了两种范德华修正方法:Grimme的D2方法和密度相关能量修正,发现密度相关能量修正可使带宽随扭转角连续演化。基于上述结果,我们构建了一个更完备的、适用于宽扭转角范围的单组参数连续模型,并在ν=-1、-2/3、-1/3的填充下开展了多体模拟。

英文摘要:

Large-scale moiré systems are extraordinarily sensitive, with even minute atomic shifts leading to significant changes in electronic structures. Here, we investigate the lattice relaxation effect on moiré band structures in twisted bilayer MoTe$_2$ with two approaches: (a) large-scale plane-wave basis first principle calculation down to $2.88^{\circ}$, (b) transfer learning structure relaxation + local-basis first principles calculation down to $1.1^{\circ}$. We use two types of van der Waals corrections: the D2 method of Grimme and the density-dependent energy correction, and find that the density-dependent energy correction yields a continuous evolution of bandwidth with twist angles. Based on the above results. we develop a more complete continuum model with a single set of parameters for a wide range of twist angles, and perform many-body simulations at $ν=-1,-2/3, -1/3$.

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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