Quantum symmetrization transition in superconducting sulfur hydride from quantum Monte Carlo and path integral molecular dynamics  

作　　者：Romain Taureau Marco Cherubini Tommaso Morresi Michele Casula 

机构地区：[1]Institut de Minéralogie,de Physique des Matériaux et de Cosmochimie,Sorbonne Université,CNRS UMR 7590,MNHN,4 Place Jussieu,75252 Paris,France [2]European Center for Theoretical Studies in Nuclear Physics and Related Areas—Fondazione Bruno Kessler*,286 Strada delle Tabarelle,38123 Trento,Italy

出　　处：《npj Computational Materials》2024年第1期2657-2668,共12页计算材料学(英文)

基　　金：funding from the European Union’s Horizon 2020 Research and Innovation program under Grant Agreement No.952165.

摘　　要：We study the structural phase transition,originally associated with the highest superconducting critical temperature T_(c) measured in high-pressure sulfur hydride.A quantitative description of its pressure dependence has been elusive for any ab initio theory attempted so far,raising questions on the actual mechanism leading to the maximum of T_(c).Here,we estimate the critical pressure of the hydrogen bond symmetrization in the Im3m structure,by combining density functional theory and quantum Monte Carlo simulations for electrons with path integral molecular dynamics for quantum nuclei.

关 键 词：QUANTUM HYDRIDE SULFUR 

分 类 号：O41[理学—理论物理]