High-throughput first principles search for new ferroelectrics

TL;DR

This study employs symmetry analysis and high-throughput density functional theory to identify new ferroelectric materials, discovering sixteen candidates with diverse and potentially useful properties.

Contribution

It introduces two novel search strategies combining symmetry considerations and energy proximity to known structures for discovering ferroelectrics.

Findings

Sixteen candidate ferroelectric materials identified.

Candidates exhibit properties like large polarization and multiferroism.

New ferroelectric materials with rare properties are proposed.

Abstract

We use a combination of symmetry analysis and high-throughput density functional theory calculations to search for new ferroelectric materials. We use two search strategies to identify candidate materials. In the first strategy, we start with non-polar materials and look for unrecognized energy-lowering polar distortions. In the second strategy, we consider polar materials and look for related higher symmetry structures. In both cases, if we find new structures with the correct symmetries that are also close in energy to experimentally known structures, then the material is likely to be switchable in an external electric field, making it a candidate ferroelectric. We find sixteen candidate materials, with variety of properties that are rare in typical ferroelectrics, including large polarization, hyperferroelectricity, antiferroelectricity, and multiferroism.