论文标题
fcc-lah $ _ {10} $的稳定性和失真，带有路径综合分子动力学
Stability and distortion of fcc-LaH$_{10}$ with path-integral molecular dynamics
论文作者
论文摘要
高温超导体LAH $ _ {10} $的合成需要超过100 GPA的压力，其中它采用面部以面部为中心的立方结构。减压后，这种结构会经历一种仍然支持超导性但临界温度较低的失真。先前的计算表明，量子和非谐作用对于稳定立方结构是必要的，但尚未解决低压失真。使用机器学到的潜力实现的大规模路径综合分子动力学，我们表明，即使具有量子和鼻孔效应，菱形畸变也出现在足够低的压力下。我们还强调了量子零点运动在稳定立方结构中的重要性。
The synthesis of the high temperature superconductor LaH$_{10}$ requires pressures in excess of 100 GPa, wherein it adopts a face-centered cubic structure. Upon decompression, this structure undergoes a distortion which still supports superconductivity, but with a much lower critical temperature. Previous calculations have shown that quantum and anharmonic effects are necessary to stabilize the cubic structure, but have not resolved the low pressure distortion. Using large scale path-integral molecular dynamics enabled by a machine learned potential, we show that a rhombohedral distortion appears at sufficiently low pressures, even with quantum and anharmonic effects. We also highlight the importance of quantum zero point motion in stabilizing the cubic structure.
