TY - JOUR
T1 - An automatically curated first-principles database of ferroelectrics
AU - Smidt, Tess E.
AU - Mack, Stephanie A.
AU - Reyes-Lillo, Sebastian E.
AU - Jain, Anubhav
AU - Neaton, Jeffrey B.
N1 - Funding Information:
This work supported by the Materials Project funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division under Contract No. DE-AC02-05-CH11231: Materials Project program KC23MP. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Additional calculations were performed on the High Performance Computing clusters at Lawrence Berkeley Lab. Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy, and Laboratory Directed Research and Development Program at the Lawrence Berkeley National Laboratory under Contract No. DE-AC02-05CH11231. T.E.S. acknowledges support from the National Science Foundation Graduate Research Fellowship under Grant No. DGE 1106400. S.E.R. acknowledges partial support from FONDECYT Iniciación en Investigación under grant No. 11180590. A.J. was funded by the U.S. Department of Energy, Office of Basic Energy Sciences, Early Career Research Program.
Publisher Copyright:
© 2020, The Author(s).
PY - 2020/3/3
Y1 - 2020/3/3
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85081043097&partnerID=8YFLogxK
U2 - 10.1038/s41597-020-0407-9
DO - 10.1038/s41597-020-0407-9
M3 - Article
C2 - 32127531
AN - SCOPUS:85081043097
VL - 7
JO - Scientific data
JF - Scientific data
SN - 2052-4463
IS - 1
M1 - 72
ER -