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Title: An automatically curated first-principles database of ferroelectrics

Abstract

Ferroelectric materials have technological applications in information storage and electronic devices. The ferroelectric polar phase can be controlled with external fields, chemical substitution and size-effects in bulk and ultrathin film form, providing a platform for future technologies and for exploratory research. In this work, we integrate spin-polarized density functional theory (DFT) calculations, crystal structure databases, symmetry tools, workflow software, and a custom analysis toolkit to build a library of known, previously-proposed, and newly-proposed ferroelectric materials. With our automated workflow, we screen over 67,000 candidate materials from the Materials Project database to generate a dataset of 255 ferroelectric candidates, and propose 126 new ferroelectric materials. We benchmark our results against experimental data and previous first-principles results. The data provided includes atomic structures, output files, and DFT values of band gaps, energies, and the spontaneous polarization for each ferroelectric candidate. Finally, we contribute our workflow and analysis code to the open-source python packages atomate and pymatgen so others can conduct analogous symmetry driven searches for ferroelectrics and related phenomena.

Authors:
 [1];  [1]; ORCiD logo [2]; ORCiD logo [3];  [4]
  1. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. Andres Bello, Santiago (Chile)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  4. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy NanoScience Institute, Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF); FONDECYT Iniciacion en Investigacion
OSTI Identifier:
1619167
Grant/Contract Number:  
AC02-05CH11231; DGE 1106400; 11180590
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Data
Additional Journal Information:
Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2052-4463
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; electronic structure; ferroelectrics and multiferroics

Citation Formats

Smidt, Tess E., Mack, Stephanie A., Reyes-Lillo, Sebastian E., Jain, Anubhav, and Neaton, Jeffrey B.. An automatically curated first-principles database of ferroelectrics. United States: N. p., 2020. Web. https://doi.org/10.1038/s41597-020-0407-9.
Smidt, Tess E., Mack, Stephanie A., Reyes-Lillo, Sebastian E., Jain, Anubhav, & Neaton, Jeffrey B.. An automatically curated first-principles database of ferroelectrics. United States. https://doi.org/10.1038/s41597-020-0407-9
Smidt, Tess E., Mack, Stephanie A., Reyes-Lillo, Sebastian E., Jain, Anubhav, and Neaton, Jeffrey B.. Tue . "An automatically curated first-principles database of ferroelectrics". United States. https://doi.org/10.1038/s41597-020-0407-9. https://www.osti.gov/servlets/purl/1619167.
@article{osti_1619167,
title = {An automatically curated first-principles database of ferroelectrics},
author = {Smidt, Tess E. and Mack, Stephanie A. and Reyes-Lillo, Sebastian E. and Jain, Anubhav and Neaton, Jeffrey B.},
abstractNote = {Ferroelectric materials have technological applications in information storage and electronic devices. The ferroelectric polar phase can be controlled with external fields, chemical substitution and size-effects in bulk and ultrathin film form, providing a platform for future technologies and for exploratory research. In this work, we integrate spin-polarized density functional theory (DFT) calculations, crystal structure databases, symmetry tools, workflow software, and a custom analysis toolkit to build a library of known, previously-proposed, and newly-proposed ferroelectric materials. With our automated workflow, we screen over 67,000 candidate materials from the Materials Project database to generate a dataset of 255 ferroelectric candidates, and propose 126 new ferroelectric materials. We benchmark our results against experimental data and previous first-principles results. The data provided includes atomic structures, output files, and DFT values of band gaps, energies, and the spontaneous polarization for each ferroelectric candidate. Finally, we contribute our workflow and analysis code to the open-source python packages atomate and pymatgen so others can conduct analogous symmetry driven searches for ferroelectrics and related phenomena.},
doi = {10.1038/s41597-020-0407-9},
journal = {Scientific Data},
number = 1,
volume = 7,
place = {United States},
year = {2020},
month = {3}
}

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Cited by: 2 works
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Figures / Tables:

Fig. 1 Fig. 1: Diagram of the automated ferroelectric search workflow developed here. Databases are shown as purple cylinders. Processes are shown as rectangles: blue designates processes used to identify and perform first-principles calculations, green designates post-processing and verification, and orange designates the web-interface. Arrow directions indicate the flow of information. Formore » example, the Workflow Database provides information to the Computing Resources about which calculations to compute and the Workflow Database is updated as calculations complete or as errors occur on the Computing Resources.« less

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