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- W4281393975 abstract "By classical and path-integral molecular dynamics simulations, we study the pressure-temperature ($P$-$T$) phase diagram of LaH$_{10}$ to clarify the impact of temperature and atomic zero-point motions. We calculate the XRD pattern and analyze the space group of the crystal structures. For 125 GPa $leq Pleq$ 150 GPa and $T=300$ K, we show that a highly symmetric $Fmbar{3}m$ structure, for which superconductivity is particularly favored, is stabilized only by the temperature effect. On the other hand, for $T=200$ K, the interplay between the temperature and quantum effects is crucial to realize the $Fmbar{3}m$ structure. For $P=$100 GPa and $T=$300 K, we find that the system is close to the critical point of the structural phase transition between the $Fmbar{3}m$ structure and those with lower symmetries." @default.
- W4281393975 created "2022-05-25" @default.
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- W4281393975 date "2022-05-24" @default.
- W4281393975 modified "2023-10-01" @default.
- W4281393975 title "Quantum and temperature effects on the crystal structure of superhydride <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi>LaH</mml:mi><mml:mn>10</mml:mn></mml:msub></mml:math> : A path integral molecular dynamics study" @default.
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- W4281393975 doi "https://doi.org/10.1103/physrevb.105.174111" @default.
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