非绝热分子动力学揭示锑中的超快结构转变和电子-声子/声子-声子耦合。

IF 2.3 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER
Meng Niu, Shun-Yao Qin, Bai-Qian Wang, Nian-Ke Chen, Xian-Bin Li
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引用次数: 0

摘要

实时时间相关密度泛函理论分子动力学(rt-TDDFT-MD)揭示了具有佩尔斯畸变(PD)的典型相变材料锑(Sb)中超快光诱导结构转变的非绝热动力学。随着激发强度从 3.54% 增加到 5.00%,在 1 ps 内观察到三种截然不同的结构转变行为:无 PD 翻转、非挥发性类 PD 翻转和不停的前后 PD 翻转。对电子-声子耦合和声子-声子耦合的分析表明,电子-声子耦合激发的相干 A1g 声子模式在几百飞秒内驱动了结构转变。然后,相干运动的能量通过声子-声子耦合转化为随机热运动的能量,从而阻止了类似 A1g 模式的相干结构振荡。电子-声子耦合和相干运动会随着激发强度的增加而增强。因此,能够平衡相干和非相干热运动的适度激发强度将导致非易失性类 PD 翻转。这些发现说明了非绝热电子-声子/声子耦合在佩尔斯畸变材料的超快激光诱导结构转变中的重要作用,为利用光操纵其结构和性质提供了启示。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Ultrafast structural transition and electron-phonon/phonon-phonon coupling in antimony revealed by nonadiabatic molecular dynamics.

Real-time time-dependent density-functional theory molecular dynamics (rt-TDDFT-MD) reveals the nonadiabatic dynamics of the ultrafast photoinduced structural transition in a typical phase-change material antimony (Sb) with Peierls distortion (PD). As the excitation intensity increases from 3.54% to 5.00%, three distinct structural transition behaviors within 1 ps are observed: no PD flipping, nonvolatile-like PD flipping, and nonstop back-and-forward PD flipping. Analyses on electron-phonon and phonon-phonon couplings indicate that the excitation-activated coherent A1gphonon mode by electron-phonon coupling drives the structural transition within several hundred femtoseconds. Then, the energy of coherent motions are transformed into that of random thermal motions via phonon-phonon coupling, which prevents the A1g-mode-like coherent structure oscillations. The electron-phonon coupling and coherent motions will be enhanced with increasing the excitation intensity. Therefore, a moderate excitation intensity that can balance the coherent and decoherent thermal movements will result in a nonvolatile-like PD flipping. These findings illustrate important roles of nonadiabatic electron-phonon/phonon-phonon couplings in the ultrafast laser-induced structural transitions in materials with PD, offering insights for manipulating their structures and properties by light.

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来源期刊
Journal of Physics: Condensed Matter
Journal of Physics: Condensed Matter 物理-物理:凝聚态物理
CiteScore
5.30
自引率
7.40%
发文量
1288
审稿时长
2.1 months
期刊介绍: Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.
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