An automatically curated first-principles database of ferroelectrics

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

Resultado de la investigación: Contribución a una revistaArtículo

Resumen

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.

Idioma originalInglés
Número de artículo72
PublicaciónScientific data
Volumen7
N.º1
DOI
EstadoPublicada - 3 mar 2020

Áreas temáticas de ASJC Scopus

  • Estadística y probabilidad
  • Sistemas de información
  • Educación
  • Informática aplicada
  • Estadística, probabilidad e incerteza
  • Biblioteconomía y ciencias de la información

Huella Profundice en los temas de investigación de 'An automatically curated first-principles database of ferroelectrics'. En conjunto forman una huella única.

  • Citar esto