Zero-point quantum diffusion of protons in the hydrogen-rich superconductor LaH10 from first principles

XJ Qin and HY Wu and GY Shi and C Zhang and PH Jiang and ZC Zhong, PHYSICAL REVIEW B, 108, 064102 (2023).

DOI: 10.1103/PhysRevB.108.064102

LaH10, as a member of hydrogen-rich superconductors, has a superconducting critical temperature of 250 K at high pressures, which exhibits the possibility of solving the long-term goal of room- temperature superconductivity. Considering the extreme pressure and low mass of hydrogen, the nuclear quantum effects in LaH10 should be significant and have an impact on its various physical properties. Here, we adopt the method that combines deep potential and quantum thermal bath, which was verified to be able to account for quantum effects in high accuracy large-scale molecular dynamics simulations. Our method can actually reproduce pressure-temperature phase diagrams of LaH10 consistent with experimental and theoretical results. After incorporating quantum effects, the quantum fluctuation driven diffusion of protons is found even in the absence of thermal fluctuation near 0 K. The high mobility of protons is found to be compared to liquid, yet the structure of LaH10 is still rigid. These results would greatly enrich our vision to study quantum behavior of hydrogen-rich superconductors.

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