@article{e7f61b973ab44d0b921d162343402ff7,
title = "Stability and distortion of fcc LaH10 with path-integral molecular dynamics",
abstract = "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.",
author = "Ly, {Kevin K.} and Ceperley, {David M.}",
note = "We would like to thank Hongwei Niu, Yubo Yang, and Scott Jensen for their insights on the usage of MLPs. We would also like to thank Russell Hemley for his input from the experiments and related feedback. This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Computational Materials Sciences program under Award No. DE-SC0020177. This work made use of the Illinois Campus Cluster, a computing resource that is operated by the Illinois Campus Cluster Program (ICCP) in conjunction with the National Center for Supercomputing Applications (NCSA) and that is supported by funds from the University of Illinois at Urbana-Champaign. This work utilized resources supported by the National Science Foundation's Major Research Instrumentation Program, Grant No. 1725729, as well as the University of Illinois at Urbana-Champaign.",
year = "2022",
month = aug,
day = "1",
doi = "10.1103/PhysRevB.106.054106",
language = "English (US)",
volume = "106",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Physical Society",
number = "5",
}