Migration of hole polarons in anatase and rutile TiO₂ through piecewise-linear functionals

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{
  "metadata": {
    "mcid": "2024.199", 
    "edited_by": 576, 
    "_files": [
      {
        "size": 669267, 
        "description": "structures and example input file", 
        "key": "tio2-hole-polarons.zip", 
        "checksum": "md5:cea3cab3e44075275aafe882a2f01ba6"
      }
    ], 
    "id": "2462", 
    "contributors": [
      {
        "email": "giorgio.palermo@epfl.ch", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "givennames": "Giorgio", 
        "familyname": "Palermo"
      }, 
      {
        "givennames": "Stefano", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Falletta"
      }, 
      {
        "givennames": "Alfredo", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Pasquarello"
      }
    ], 
    "status": "published", 
    "title": "Migration of hole polarons in anatase and rutile TiO\u2082 through piecewise-linear functionals", 
    "references": [
      {
        "type": "Journal reference", 
        "citation": "G. Palermo, S. Falletta, A. Pasquarello, Phys. Rev. B (accepted)"
      }
    ], 
    "license_addendum": null, 
    "license": "Creative Commons Attribution 4.0 International", 
    "doi": "10.24435/materialscloud:fq-5y", 
    "version": 1, 
    "_oai": {
      "id": "oai:materialscloud.org:2462"
    }, 
    "publication_date": "Dec 12, 2024, 15:33:14", 
    "keywords": [
      "tio2", 
      "polaron", 
      "anatase", 
      "rutile", 
      "hopping", 
      "semiconductor"
    ], 
    "description": "This dataset contains the optimized structures of hole polarons in anatase and rutile TiO\u2082, calculated using the DFT+U and PBE0(\u03b1) functionals, with parameters tuned to satisfy the piecewise linearity condition. It also includes hole polaron migration paths in anatase and rutile, optimized using the nudged elastic band method at the DFT+U level. Additionally, pristine TiO\u2082 structures and an example input file for Quantum ESPRESSO are provided.", 
    "is_last": true, 
    "conceptrecid": "2461", 
    "owner": 1498
  }, 
  "revision": 4, 
  "updated": "2024-12-12T14:33:14.713958+00:00", 
  "id": "2462", 
  "created": "2024-12-06T13:44:54.856260+00:00"
}