An automatically curated first-principles database of ferroelectrics

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Ferroelectric materials are crucial for data storage and electronic devices due to their controllable polar phase.
• External fields, chemical substitution, and size effects influence ferroelectric properties in bulk and ultrathin films.
• These materials offer a platform for advanced technologies and fundamental research.

Purpose of the Study:

• To create a comprehensive library of known, previously-proposed, and novel ferroelectric materials.
• To automate the discovery and screening process for ferroelectric candidates.
• To identify new ferroelectric materials with potential technological applications.

Main Methods:

• Integration of spin-polarized density functional theory (DFT) calculations.
• Utilized crystal structure databases, symmetry analysis tools, and workflow software.
• Developed a custom analysis toolkit for high-throughput screening and data generation.

Main Results:

• Screened over 67,000 candidate materials from the Materials Project database.
• Generated a dataset of 255 confirmed ferroelectric candidates.
• Proposed 126 new ferroelectric materials, validated against experimental and first-principles data.
• Provided detailed data including atomic structures, band gaps, energies, and spontaneous polarization.

Conclusions:

• The automated workflow successfully identified a significant number of novel ferroelectric materials.
• The developed computational approach is effective for symmetry-driven searches in materials science.
• The open-sourced workflow and analysis code facilitate future research in ferroelectrics and related phenomena.