二氧化钒光致相变的张量网络研究

IF 5.4 1区 物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Lin Zhang, Utso Bhattacharya, Maria Recasens, Tobias Grass, Ravindra W. Chhajlany, Maciej Lewenstein, Allan S. Johnson
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引用次数: 0

摘要

二氧化钒(VO2)是一种典型的材料,当加热到340 K以上或被超快激光脉冲激发时,会经历从单斜晶(M1)到金红石(R)的结构相变(SPT)和绝缘体到金属的转变(IMT)。由于强大的电子-电子和电子-晶格相互作用,在VO2中建立超快IMT模型具有挑战性。在这里,我们通过将电子的张量网络分析与原子核的半经典描述相结合,开发了一种有效的光诱导相变理论方法。我们的方法是基于材料的准一维模型,其中包括重要的多轨道特征,电子-晶格耦合和电子-电子相关。我们通过表明它定性地捕获了VO2的基态相图和有限温度相变来对我们的方法进行基准测试。然后,我们使用混合量子-经典张量网络方法来模拟光激发后的动力学。我们发现该结构的转换速度比M1相的谐波声子模式快,这表明晶格非线性是SPT的关键。我们还在二聚化和倾斜晶格畸变的演变中发现了单独的时间尺度,以及位移的损失和随后的部分恢复行为,解释了最近实验中观察到的复杂动力学。此外,观察到解耦的SPT和IMT动力学,其中IMT发生准瞬时。我们的模型和方法可以扩展到广泛的材料中,揭示了VO2中意想不到的非单调转变途径,为未来量子材料中非热相变的研究铺平了道路。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Tensor network study of the light-induced phase transitions in vanadium dioxide

Tensor network study of the light-induced phase transitions in vanadium dioxide

Vanadium dioxide (VO2) is a prototypical material that undergoes a structural phase transition (SPT) from a monoclinic (M1) to rutile (R) structure and an insulator-to-metal transition (IMT) when heated above 340 K or excited by an ultrafast laser pulse. Due to the strong electron–electron and electron–lattice interactions, modeling the ultrafast IMT in VO2 has proven challenging. Here, we develop an efficient theoretical approach to the light-induced phase transitions by combining a tensor network ansatz for the electrons with a semiclassical description of the nuclei. Our method is based on a quasi-one-dimensional model for the material with the important multiorbital character, electron–lattice coupling, and electron–electron correlations being included. We benchmark our method by showing that it qualitatively captures the ground state phase diagram and finite-temperature phase transitions of VO2. Then, we use the hybrid quantum-classical tensor network approach to simulate the dynamics following photoexcitation. We find that the structure can transform faster than the harmonic phonon modes of the M1 phase, suggesting lattice nonlinearity is key in the SPT. We also find separate timescales in the evolution of dimerization and tilt lattice distortions, as well as the loss and subsequent partial restoration behavior of the displacements, explaining the complex dynamics observed in recent experiments. Moreover, decoupled SPT and IMT dynamics are observed, with the IMT occurs quasi-instantaneously. Our model and approach, which can be extended to a wide range of materials, reveal the unexpected non-monotonic transformation pathways in VO2 and pave the way for future studies of non-thermal phase transformations in quantum materials.

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来源期刊
npj Quantum Materials
npj Quantum Materials Materials Science-Electronic, Optical and Magnetic Materials
CiteScore
10.60
自引率
3.50%
发文量
107
审稿时长
6 weeks
期刊介绍: npj Quantum Materials is an open access journal that publishes works that significantly advance the understanding of quantum materials, including their fundamental properties, fabrication and applications.
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