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. 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.
Highlights
Background & SummaryHigh-throughput screening of material databases integrated with first-principles calculations has been increasingly successful in the discovery of new functional materials[1–4]
With the workflow developed here, we construct the first automatically-curated first-principles dataset of diverse, multi-class known and new ferroelectrics calculated with a standardized method that permits straightforward comparison
We provide the displacements of each atom and other metrics provided by Bilbao Crystallographic Server (BCS) Structure Relations
Summary
High-throughput screening of material databases integrated with first-principles calculations has been increasingly successful in the discovery of new functional materials[1–4]. Automated searches for new ferroelectric candidates have used symmetry arguments to identify nonpolar reference structures for existing polar materials[7–9]. We integrate density functional theory (DFT), crystal structure databases, symmetry tools, workflow software, and a custom analysis toolkit to build a workflow capable of generating libraries of known, previously-proposed and newly-proposed ferroelectrics. This workflow is general and can be used with any crystal structure dataset. With the workflow developed here, we construct the first automatically-curated first-principles dataset of diverse, multi-class known and new ferroelectrics calculated with a standardized method that permits straightforward comparison This dataset can be used to develop new tools and criteria for studying ferroelectricity across diverse materials systems.
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