Quantum phase diagram of high-pressure hydrogen


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{
  "metadata": {
    "is_last": true, 
    "publication_date": "Feb 16, 2022, 13:49:42", 
    "edited_by": 576, 
    "version": 1, 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": "Any usage of the structure should imply a citation to the work https://arxiv.org/abs/2202.05740v2 or its published version when available.", 
    "_files": [
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        "checksum": "md5:5250b8f7f13626d4078407b76f75ffc9", 
        "key": "structures_data.tar.gz", 
        "size": 5481, 
        "description": "The data of all the structures reported in the paper."
      }, 
      {
        "checksum": "md5:baa2deac68d241fcbfbb5811a3a99e40", 
        "key": "readme.txt", 
        "size": 4308, 
        "description": "A description of each file included in the structures_data.tar.gz file"
      }
    ], 
    "mcid": "2022.27", 
    "keywords": [
      "high-pressure hydrogen", 
      "C2/c-24 hydrogen", 
      "C2/c-24", 
      "Cmca-12 hydrogen", 
      "Cmca-12", 
      "P62/c-24 hydrogen", 
      "P62/c-24"
    ], 
    "contributors": [
      {
        "givennames": "Lorenzo", 
        "email": "lorenzo.monacelli@uniroma1.it", 
        "familyname": "Monacelli", 
        "affiliations": [
          "Physics Department, University of Rome, Sapienza, Italy"
        ]
      }, 
      {
        "givennames": "Michele", 
        "familyname": "Casula", 
        "affiliations": [
          "Institut de Mineralogie, de Physique des Mat\u00e9riaux et de Cosmochimie, Sorbonne Universit\u00e9, France"
        ]
      }, 
      {
        "givennames": "Kosuke", 
        "familyname": "Nakano", 
        "affiliations": [
          "Japan Advanced Institute of Science and Technology (JAIST), Japan"
        ]
      }, 
      {
        "givennames": "Sandro", 
        "familyname": "Sorella", 
        "affiliations": [
          "International School for Advanced Studies (SISSA), Trieste, Italy"
        ]
      }, 
      {
        "givennames": "Francesco", 
        "familyname": "Mauri", 
        "affiliations": [
          "Physics Department, University of Rome, Sapienza, Italy"
        ]
      }
    ], 
    "status": "published", 
    "doi": "10.24435/materialscloud:r1-wk", 
    "title": "Quantum phase diagram of high-pressure hydrogen", 
    "id": "1256", 
    "description": "The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure (P > 300 GPa) by accounting for highly accurate electronic and nuclear enthalpies. We evaluated internal electronic energies by diffusion quantum Monte Carlo, while nuclear quantum motion and anharmonicity have been included by the stochastic self-consistent harmonic approximation. Our results show that the long-sought atomic metallic hydrogen, predicted to host room-temperature superconductivity, forms at 577\u00b110 GPa (640\u00b114 GPa in deuterium). Indeed, anharmonicity pushes the stability of this phase towards pressures much larger than previous theoretical estimates or attained experimental values. Before atomization, molecular hydrogen transforms from a metallic phase III to another metallic structure that is still molecular (phase VI) at 422\u00b140 GPa (442\u00b130 GPa in deuterium). We predict clear-cut signatures in optical spectroscopy and DC conductivity that can be used experimentally to distinguish between the two structural transitions. According to our findings, the experimental evidence of metallic hydrogen has so far been limited to molecular phases.\nThe data uploaded here contains the structural information of the simulated phases of hydrogen and their quantum centroid position as a function of pressure and isotope.", 
    "owner": 685, 
    "_oai": {
      "id": "oai:materialscloud.org:1256"
    }, 
    "conceptrecid": "1255", 
    "references": [
      {
        "doi": "", 
        "url": "https://arxiv.org/abs/2202.05740v2", 
        "comment": "Preprint where the data is discussed.", 
        "citation": "L Monacelli, M Casula, S Sorella, K Nakano, F Mauri, Arxiv, 2202.05740v2 (2022)", 
        "type": "Preprint"
      }
    ]
  }, 
  "updated": "2022-02-16T12:49:42.815436+00:00", 
  "revision": 8, 
  "id": "1256", 
  "created": "2022-02-15T18:49:21.170200+00:00"
}