Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations

TL;DR

This paper discusses strategies combining first-principles calculations with crystallographic database mining to discover new ferroelectric materials, demonstrated through exploratory studies on three different systems and proposing avenues for future research.

Contribution

It introduces integrated strategies for ferroelectric discovery using first-principles methods and database mining, with case studies and suggestions for high-throughput searches.

Findings

Identified candidate ferroelectrics in three systems

Proposed automated classification and high-throughput approaches

Explored new avenues for ferroelectric material discovery

Abstract

In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results and experience derived from exploratory investigations on three different systems: (1) the double perovskite Sr(Sb$_{1/2}$Mn$_{1/2}$)O$_3$ as a candidate semiconducting ferroelectric; (2) polar derivatives of schafarzikite $M$Sb$_2$O$_4$; and (3) ferroelectric semiconductors with formula $M_2$P$_2$(S,Se)$_6$. A variety of avenues for further research and investigation are suggested, including automated structure type classification, low-symmetry improper ferroelectrics, and high-throughput first-principles searches for additional representatives of structural families with desirable functional properties.