An automatically curated first-principles database of ferroelectrics

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 ex...

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Bibliographic Details
Published in:Scientific data 2020-03, Vol.7 (1), p.72-72, Article 72
Main Authors: Smidt, Tess E., Mack, Stephanie A., Reyes-Lillo, Sebastian E., Jain, Anubhav, Neaton, Jeffrey B.
Format: Article
Language:English
Subjects:
639/301/1034/1038
639/301/119/996
Crystal structure
Data Descriptor
Digital curation
Electronic equipment
electronic structure
Ferroelectrics
ferroelectrics and multiferroics
Humanities and Social Sciences
Information storage
MATERIALS SCIENCE
multidisciplinary
Science
Science (multidisciplinary)
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Summary: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. 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. Measurement(s) ferroelectrics • Workflow Technology Type(s) digital curation Machine-accessible metadata file describing the reported data: https://doi.org/10.6084/m9.figshare.11702073
ISSN:2052-4463
2052-4463
DOI:10.1038/s41597-020-0407-9