Finite-size corrections of defect energy levels involving ionic polarization

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{
  "metadata": {
    "is_last": true, 
    "version": 1, 
    "title": "Finite-size corrections of defect energy levels involving ionic polarization", 
    "keywords": [
      "Defects", 
      "Density functional calculations", 
      "Dielectric\n properties", 
      "Electric polarization", 
      "Electronic structure of atoms &\n molecules", 
      "First-principles calculations", 
      "Optical absorption\n spectroscopy", 
      "Polarons", 
      "Vacancies", 
      "MARVEL/DD4"
    ], 
    "description": "We develop a scheme for finite-size corrections of vertical transition energies and single-particle energy levels involving defect states with built-in ionic polarization in supercell calculations.The method accounts on an equal footing for the screening of the electrons and of the ionic polarization charge arising from the lattice distortions. We demonstrate the accuracy of our corrections for various defects in MgO and in water by comparing with the dilute limit achieved through the scaling of the system size. The general validity of our formulation is also confirmed through a sum rule that connects vertical transition energies with formation energies of structurally relaxed defects.", 
    "license": "Creative Commons Attribution 4.0 International", 
    "references": [
      {
        "url": "https://journals.aps.org/prb/accepted/a307bYebYaa1f267498c8912422be5af7ddfad0fc", 
        "comment": "Paper in which the method is described", 
        "citation": "S. Falletta, J. Wiktor, A. Pasquarello, Physical Review B", 
        "type": "Journal reference"
      }, 
      {
        "url": "https://github.com/falletta/finite-size-corrections-defect-levels", 
        "comment": "Github folder containing the code for calculating finite-size corrections of defect energy levels involving ionic polarization.", 
        "citation": "S. Falletta, J. Wiktor, A. Pasquarello", 
        "type": "Website"
      }
    ], 
    "doi": "10.24435/materialscloud:9p-g7", 
    "conceptrecid": "445", 
    "publication_date": "Jul 07, 2020, 09:09:12", 
    "edited_by": 98, 
    "_oai": {
      "id": "oai:materialscloud.org:446"
    }, 
    "contributors": [
      {
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "stefano.falletta@epfl.ch", 
        "familyname": "Falletta", 
        "givennames": "Stefano"
      }, 
      {
        "affiliations": [
          "Department of Physics, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden"
        ], 
        "email": "julia.wiktor@chalmers.se", 
        "familyname": "Wiktor", 
        "givennames": "Julia"
      }, 
      {
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "alfredo.pasquarello@epfl.ch", 
        "familyname": "Pasquarello", 
        "givennames": "Alfredo"
      }
    ], 
    "owner": 143, 
    "license_addendum": null, 
    "mcid": "2020.70", 
    "_files": [
      {
        "size": 358, 
        "checksum": "md5:252e32a858b158e325d3be0dc89b301e", 
        "description": "README file containing a description of all files in this record.", 
        "key": "README.txt"
      }, 
      {
        "size": 166758, 
        "checksum": "md5:64d845d96ad287b312073f1b5336a952", 
        "description": "Atomic coordinates of MgO (pristine, hole polaron, oxygen vacancy) and water", 
        "key": "atomic_coordinates.zip"
      }, 
      {
        "size": 29414022, 
        "checksum": "md5:9ded8c8dbec2ca7d3c9a54fb2dfc2223", 
        "description": "Python script for the calculation of finite-size corrections", 
        "key": "code.zip"
      }, 
      {
        "size": 14631, 
        "checksum": "md5:fba74992bae7500caf9fa8a5cee5278a", 
        "description": "Input files for electronic optimization, structural optimization, calculation of dielectric constants in MgO", 
        "key": "input_files.zip"
      }
    ], 
    "id": "446", 
    "status": "published"
  }, 
  "revision": 12, 
  "updated": "2020-07-07T07:09:12.523042+00:00", 
  "created": "2020-07-02T09:51:12.671151+00:00", 
  "id": "446"
}