Low-frequency dielectric response of tetragonal perovskite CH3NH3PbI3


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{
  "updated": "2020-09-02T11:05:18.990154+00:00", 
  "id": "497", 
  "created": "2020-08-16T20:30:52.876755+00:00", 
  "revision": 6, 
  "metadata": {
    "description": "The dielectric properties of tetragonal hybrid perovskite CH3NH3PbI3 are studied through molecular dynamics at a temperature of 300 K in the presence of a finite electric field. The high-frequency dielectric constant \u03b5\u221e is found to be 4.5 along the a axis and 4.7 along the c axis. The values of the respective static dielectric constants \u03b50 are 43 \u00b1 1 and 53 \u00b1 3, much larger than the value of \u223c25 pertaining to the orthorhombic phase, in which the organic cations cannot rotate. At frequencies below 3 cm\u20131, we observe a significant increase in \u03b50 by \u223c23 (a axis) and \u223c30 (c axis) compared to a vibrational approach, which does not account for the reorientation of the molecular units. The decomposition shows that the reorientation of the organic cations accounts for an increase of only \u223c10. An increase of similar size results from the displacement of the cations within the cages of the lattice. The dominant contribution is found to arise from lattice vibrations coupled to the motion of the organic cations.", 
    "contributors": [
      {
        "givennames": "Ethan", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "ethan.berger@epfl.ch", 
        "familyname": "Berger"
      }, 
      {
        "givennames": "Julia", 
        "affiliations": [
          "Department of Physics, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden"
        ], 
        "email": "julia.wiktor@chalmers.se", 
        "familyname": "Wiktor"
      }, 
      {
        "givennames": "Alfredo", 
        "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"
      }
    ], 
    "mcid": "2020.102", 
    "edited_by": 100, 
    "keywords": [
      "Hybrid perovskite", 
      "Dielectric properties", 
      "Molecular dynamics", 
      "EPFL"
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "_oai": {
      "id": "oai:materialscloud.org:497"
    }, 
    "status": "published", 
    "doi": "10.24435/materialscloud:gr-ff", 
    "title": "Low-frequency dielectric response of tetragonal perovskite CH3NH3PbI3", 
    "version": 1, 
    "publication_date": "Sep 02, 2020, 13:05:18", 
    "license_addendum": null, 
    "references": [
      {
        "citation": "E. Berger, J. Wiktor, A. Pasquarello, J. Phys. Chem. Lett. 11, 15, 6279\u20136285 (2020)", 
        "type": "Journal reference", 
        "url": "https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00418", 
        "comment": "Paper in which the data is discussed", 
        "doi": "10.1021/acs.jpclett.0c00418"
      }
    ], 
    "id": "497", 
    "owner": 187, 
    "conceptrecid": "496", 
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