Stability and distortion of fcc-LaH$_{10}$ with path-integral molecular dynamics

TL;DR

This study uses advanced path-integral molecular dynamics with machine learning to investigate the stability and distortion of LaH$_{10}$ under varying pressures, emphasizing quantum effects in structural stability.

Contribution

It demonstrates that quantum zero point motion and anharmonic effects influence the structural distortion of LaH$_{10}$ at low pressures using large-scale simulations.

Findings

Rhombohedral distortion occurs at low pressures.

Quantum zero point motion stabilizes the cubic structure.

Distortion persists despite quantum and anharmonic effects.

Abstract

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.