An automatically curated first-principles database of ferroelectrics

Tess E. Smidt, Stephanie A. Mack, Sebastian E. Reyes-Lillo, Anubhav Jain, Jeffrey B. Neaton

Research output: Contribution to journalArticle

1 Citation (Scopus)

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.

Original languageEnglish
Article number72
JournalScientific data
Volume7
Issue number1
DOIs
Publication statusPublished - 3 Mar 2020

ASJC Scopus subject areas

  • Statistics and Probability
  • Information Systems
  • Education
  • Computer Science Applications
  • Statistics, Probability and Uncertainty
  • Library and Information Sciences

Fingerprint Dive into the research topics of 'An automatically curated first-principles database of ferroelectrics'. Together they form a unique fingerprint.

  • Cite this