A microscopic picture of paraelectric perovskites from structural prototypes


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{
  "id": "823", 
  "created": "2021-04-19T10:08:20.968189+00:00", 
  "metadata": {
    "id": "823", 
    "license_addendum": null, 
    "version": 1, 
    "_oai": {
      "id": "oai:materialscloud.org:823"
    }, 
    "edited_by": 370, 
    "is_last": false, 
    "contributors": [
      {
        "givennames": "Michele", 
        "familyname": "Kotiuga", 
        "affiliations": [
          "Theory and Simulations of Materials (THEOS), E\u0301cole Polytechnique Fede\u0301rale de Lausanne, 1015 Lausanne, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), 1015 Lausanne, Switzerland"
        ], 
        "email": "michele.kotiuga@epfl.ch"
      }, 
      {
        "givennames": "Samed", 
        "familyname": "Halilov", 
        "affiliations": [
          "Designed Material Technologies, LLC, P.O. Box 14548, Richmond, VA 23221-9998, US"
        ]
      }, 
      {
        "givennames": "Boris", 
        "familyname": "Kozinsky", 
        "affiliations": [
          "John A. Paulson School of Engineering and Applied Sciences, Harvard University, 29 Oxford Street, Cambridge, MA 02138, USA", 
          "Robert Bosch LLC, Research and Technology Center, Cambridge, Massachusetts 02142, USA"
        ], 
        "email": "bkoz@seas.harvard.edu"
      }, 
      {
        "givennames": "Marco", 
        "familyname": "Fornari", 
        "affiliations": [
          "Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, Michigan 48859, US"
        ], 
        "email": "forna1m@cmich.edu"
      }, 
      {
        "givennames": "Nicola", 
        "familyname": "Marzari", 
        "affiliations": [
          "Theory and Simulations of Materials (THEOS), E\u0301cole Polytechnique Fede\u0301rale de Lausanne, 1015 Lausanne, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), 1015 Lausanne, Switzerland"
        ], 
        "email": "nicola.marzari@epfl.ch"
      }, 
      {
        "givennames": "Giovanni", 
        "familyname": "Pizzi", 
        "affiliations": [
          "Theory and Simulations of Materials (THEOS), E\u0301cole Polytechnique Fede\u0301rale de Lausanne, 1015 Lausanne, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), 1015 Lausanne, Switzerland"
        ], 
        "email": "giovanni.pizzi@epfl.ch"
      }
    ], 
    "status": "published", 
    "keywords": [
      "Paraelectricity", 
      "perovskite", 
      "group-subgroup relations", 
      "MARVEL/OSP", 
      "MaX"
    ], 
    "description": "This work details how to determine structural prototypes for the cubic perovskite structure that are used to study the B-site displacements in the cubic, paraelectric phase. Car-Parrinello MD simulations of cubic barium titanate (BaTiO3) show the titanium displacements from the undistorted cubic structure. Using a systematic symmetry analysis we construct microscopic templates, i.e. representative structural models in the form of supercells that satisfy a desired point symmetry but are built from the combination of lower-symmetry primitive cells. Density functional theory calculations, using the microscopic templates as starting structures for a relaxation, are carried out to find structural prototypes of BaTiO3 with local polar distortions but with cubic point symmetry. The stability of these structures is studied as a function of volume and with respect to the zone-boundary phonons of pristine cubic BaTiO3. The stable distortions patterns for BaTiO3 are investigated for other titanates and for a handful of niobates and zirconates.", 
    "license": "Creative Commons Attribution 4.0 International", 
    "title": "A microscopic picture of paraelectric perovskites from structural prototypes", 
    "_files": [
      {
        "description": "Description of 'Figures_main', 'Figures_SI', 'microscopic_templates', 'materials_displacements', 'materials_5atom_phonon' and 'pseudopotenials'", 
        "key": "README.txt", 
        "size": 1124, 
        "checksum": "md5:d990eba789b18b991aad5cba38edffee"
      }, 
      {
        "description": "Contains directories with a brief README and the data to reproduce the figures in the main text, or directions to the relevant directory", 
        "key": "Figures_main.zip", 
        "size": 329886820, 
        "checksum": "md5:3d961798e928c68d74e87cc97a048729"
      }, 
      {
        "description": "Contains directories with a brief README and the data to reproduce the figures in the supplemental, or directions to the relevant directory", 
        "key": "Figures_SI.tar.gz", 
        "size": 250675391, 
        "checksum": "md5:d5de060f9d447b88d4ef8a2c60b1866f"
      }, 
      {
        "description": "Contains a cif for a representation of each of the 27 distinct cubic microscopic templates of spacegroup 221 with occupied Wyckoff positions: 1a, 1b, 3c. In this representation BaTiO3 is used where Ba occupies the 1a, Ti the 1b, and O the 3c Wyckoff position in the high-symmetry phase.", 
        "key": "microscopic_templates.tar.gz", 
        "size": 8790, 
        "checksum": "md5:f0ed9c7b434b933dc4124f3100f8216b"
      }, 
      {
        "description": "his directory contains the output of the pw.x relax calculations of the 4+4 and 2+6 displacement patterns with fixed lattice parameters.", 
        "key": "materials_displacements.zip", 
        "size": 19076291, 
        "checksum": "md5:de1207ab0f532282f4733e8d039ad45d"
      }, 
      {
        "description": "This directory contains the phonon calculations for the 5 atom cubic structures", 
        "key": "materials_5atom_phonons.zip", 
        "size": 8845460, 
        "checksum": "md5:785730b6237f72e7297577ad43498877"
      }, 
      {
        "description": "contains the pseudopotentials used in the calculations", 
        "key": "pseudopotentials.zip", 
        "size": 28555028, 
        "checksum": "md5:ff653596767e303f7f23ba228810a2c7"
      }
    ], 
    "conceptrecid": "822", 
    "mcid": "2021.104", 
    "publication_date": "Jul 12, 2021, 20:51:19", 
    "owner": 370, 
    "doi": "10.24435/materialscloud:pg-50", 
    "references": [
      {
        "type": "Preprint", 
        "citation": "M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi, arXiv preprint (2021), submit/3831960."
      }, 
      {
        "url": "https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.4.L012042", 
        "type": "Journal reference", 
        "doi": "https://doi.org/10.1103/PhysRevResearch.4.L012042", 
        "citation": "M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, and G.Pizzi,  Phys. Rev. Research 4, L012042 (2022)"
      }
    ]
  }, 
  "updated": "2022-03-30T09:35:30.822361+00:00", 
  "revision": 11
}