A microscopic picture of paraelectric perovskites from structural prototypes
JSON Export
{
"metadata": {
"is_last": true,
"publication_date": "Feb 22, 2022, 08:58:25",
"edited_by": 370,
"version": 2,
"license": "Creative Commons Attribution 4.0 International",
"license_addendum": null,
"_files": [
{
"checksum": "md5:9ccb1773bcd0affc0d3da6f9c99b5b4c",
"key": "README.txt",
"size": 1200,
"description": "Description of 'Figures_main', 'Figures_SI', 'prototypes', 'materials_displacements', 'materials_5atom_phonon' and 'pseudopotenials'"
},
{
"checksum": "md5:f9b290c5bbd5a2da62f439b47d66a822",
"key": "Figures_main.zip",
"size": 331059709,
"description": "Contains directories with a brief README and the data to reproduce the figures in the main text, or directions to the relevant directory"
},
{
"checksum": "md5:8c40506212060cf440794235f5f1d591",
"key": "Figures_SI.zip",
"size": 254760563,
"description": "Contains directories with a brief README and the data to reproduce the figures in the supplemental, or directions to the relevant directory"
},
{
"checksum": "md5:81c8be20fe7fdacd1596c01a77e2a25f",
"key": "prototypes.zip",
"size": 252823,
"description": "Contains the two prototypes of paraelectric BaTiO3 and 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."
},
{
"checksum": "md5:de1207ab0f532282f4733e8d039ad45d",
"key": "materials_displacements.zip",
"size": 19076291,
"description": "This directory contains the output of the pw.x relax calculations of the 4+4 and 2+6 displacement patterns with fixed lattice parameters."
},
{
"checksum": "md5:785730b6237f72e7297577ad43498877",
"key": "materials_5atom_phonons.zip",
"size": 8845460,
"description": "This directory contains the phonon calculations for the 5 atom cubic structures"
},
{
"checksum": "md5:ff653596767e303f7f23ba228810a2c7",
"key": "pseudopotentials.zip",
"size": 28555028,
"description": "contains the pseudopotentials used in the calculations"
}
],
"mcid": "2022.32",
"keywords": [
"Paraelectricity",
"perovskite",
"group-subgroup relations",
"MARVEL/OSP",
"MaX"
],
"contributors": [
{
"givennames": "Michele",
"email": "michele.kotiuga@epfl.ch",
"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"
]
},
{
"givennames": "Samed",
"familyname": "Halilov",
"affiliations": [
"Designed Material Technologies, LLC, P.O. Box 14548, Richmond, VA 23221-9998, US"
]
},
{
"givennames": "Boris",
"email": "bkoz@seas.harvard.edu",
"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"
]
},
{
"givennames": "Marco",
"email": "forna1m@cmich.edu",
"familyname": "Fornari",
"affiliations": [
"Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, Michigan 48859, US"
]
},
{
"givennames": "Nicola",
"email": "nicola.marzari@epfl.ch",
"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"
]
},
{
"givennames": "Giovanni",
"email": "giovanni.pizzi@epfl.ch",
"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"
]
}
],
"status": "published",
"doi": "10.24435/materialscloud:jc-ky",
"title": "A microscopic picture of paraelectric perovskites from structural prototypes",
"id": "1259",
"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.",
"owner": 370,
"_oai": {
"id": "oai:materialscloud.org:1259"
},
"conceptrecid": "822",
"references": [
{
"doi": "10.48550/arXiv.2107.04628",
"url": "https://arxiv.org/abs/2107.04628",
"citation": "M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi, arXiv preprint (2021), ArXiv:2107.04628.",
"type": "Preprint"
},
{
"doi": "https://doi.org/10.1103/PhysRevResearch.4.L012042",
"url": "https://journals.aps.org/prresearch/abstract/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)",
"type": "Journal reference"
}
]
},
"updated": "2022-03-30T09:34:50.474075+00:00",
"revision": 7,
"id": "1259",
"created": "2022-02-16T16:32:56.300600+00:00"
}