Mechanism and control parameters of the coupled structural and metal-insulator transition in nickelates

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{
  "revision": 1, 
  "id": "222", 
  "created": "2020-05-12T13:53:15.830302+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:2019.0061/v1", 
    "status": "published", 
    "title": "Mechanism and control parameters of the coupled structural and metal-insulator transition in nickelates", 
    "mcid": "2019.0061/v1", 
    "license_addendum": "", 
    "_files": [
      {
        "description": "The README contains information on the notebooks and data stored in the archive", 
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        "description": "The archive contains all input, output and Jupyter notebooks to reproduce the plots in our publication.", 
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    "owner": 88, 
    "_oai": {
      "id": "oai:materialscloud.org:222"
    }, 
    "keywords": [
      "electronic structure", 
      "DFT+DMFT", 
      "nickelates"
    ], 
    "conceptrecid": "221", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1103/PhysRevB.99.245127", 
        "url": "https://doi.org/10.1103/PhysRevB.99.245127", 
        "comment": "Paper in which the data is discussed", 
        "citation": "O. E. Peil, A. Hampel, C. Ederer, and A. Georges, Phys. Rev. B 99, 245127 (2019)"
      }
    ], 
    "publication_date": "Oct 22, 2019, 00:00:00", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "222", 
    "description": "Rare-earth nickelates exhibit a remarkable metal-insulator transition accompanied by a symmetry-lowering structural distortion. Using model considerations and first-principles calculations, we present a theory of this phase transition which reveals the key role of the coupling between electronic and lattice instabilities. We show that the transition is driven by the proximity to an instability towards electronic disproportionation which couples to a specific structural distortion mode, cooperatively driving the system into the insulating state. This allows us to identify two key control parameters of the transition: the susceptibility to electronic disproportionation and the stiffness of the lattice mode. We show that our findings can be rationalized in terms of a Landau theory involving two coupled order parameters, with general implications for transition-metal oxides.\r\n", 
    "version": 1, 
    "contributors": [
      {
        "affiliations": [
          "Materials Center Leoben Forschung GmbH, Roseggerstra\u00dfe 12, 8700 Leoben, Austria and Department of Quantum Matter Physics (DQMP), Universit\u00e9 de Gen\u00e8ve, 24 quai Ernest Ansermet, 1211 Gen\u00e8ve, Switzerland"
        ], 
        "familyname": "Peil", 
        "givennames": "Oleg E."
      }, 
      {
        "email": "ahampel@flatironinstitute.org", 
        "affiliations": [
          "Materials Theory, ETH Z\u00fcrich, Wolfgang-Pauli-Strasse 27, 8093 Z\u00fcrich, Switzerland"
        ], 
        "familyname": "Hampel", 
        "givennames": "Alexander"
      }, 
      {
        "affiliations": [
          "Materials Theory, ETH Z\u00fcrich, Wolfgang-Pauli-Strasse 27, 8093 Z\u00fcrich, Switzerland"
        ], 
        "familyname": "Ederer", 
        "givennames": "Claude"
      }, 
      {
        "affiliations": [
          "Department of Quantum Matter Physics (DQMP), Universit\u00e9 de Gen\u00e8ve, 24 quai Ernest Ansermet, 1211 Gen\u00e8ve, Switzerland and Coll\u00e8ge de France, 11 place Marcelin Berthelot, 75005 Paris, France and Center for Computational Quantum Physics, Flatiron Institute, 162 Fifth Avenue, New York, New York 10010, USA and Centre de Physique Th\u00e9orique (CPHT), Ecole Polytechnique, Centre national de la recherche scientifique (CNRS), Universit\u00e9 Paris-Saclay, 91128 Palaiseau, France"
        ], 
        "familyname": "Georges", 
        "givennames": "Antoine"
      }
    ], 
    "edited_by": 98
  }, 
  "updated": "2019-10-22T00:00:00+00:00"
}