Stability and distortion of fcc LaH10 with path-integral molecular dynamics
KK Ly and DM Ceperley, PHYSICAL REVIEW B, 106, 054106 (2022).
The synthesis of the high-temperature superconductor LaH10 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 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. We also highlight the importance of quantum zero-point motion in stabilizing the cubic structure.
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