论文标题

在卤化物钙钛矿中立方至四方相变的声子准粒子图片的限制

Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites

论文作者

Fransson, Erik, Rosander, Petter, Eriksson, Fredrik, Rahm, J. Magnus, Tadano, Terumasa, Erhart, Paul

论文摘要

与连续阶相跃迁相关的软模式与强烈的非谐度相关。这导致了抑制了限制,声子准粒子图片可能会崩溃。但是,该极限通常仅限于温度范围狭窄,因此很难观察到其签名特征,即放松时间和阻尼之间的反相关关系分解。在这里,我们根据模式坐标的松弛时间及其共轭动量提出了物理直观的图片,该动量分别在不稳定性接近无穷大和反向阻尼因子下。我们证明了通过分子动力学的无机卤化物钙钛矿CSPBBR $ _3 $的立方到四方相变的这种行为,并表明过度阻尼的区域在过渡温度以上延伸了近200 k。此外,我们研究了这些软声子模式的动力学在越过相变时如何变化。

The soft modes associated with continuous-order phase transitions are associated with strong anharmonicity. This leads to the overdamped limit where the phonon quasi-particle picture can breakdown. However, this limit is commonly restricted to a narrow temperature range, making it difficult to observe its signature feature, namely the breakdown of the inverse relationship between the relaxation time and damping. Here we present a physically intuitive picture based on the relaxation times of the mode coordinate and its conjugate momentum, which at the instability approach infinity and the inverse damping factor, respectively. We demonstrate this behavior for the cubic-to-tetragonal phase transition of the inorganic halide perovskite CsPbBr$_3$ via molecular dynamics, and show that the overdamped region extends almost 200 K above the transition temperature. Further, we investigate how the dynamics of these soft phonon modes change when crossing the phase transition.

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