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In this concept paper, the development of strategies for the integration offirst-principles methods with crystallographic database mining for thediscovery and design of novel ferroelectric materials is discussed, drawing onthe results and experience derived from exploratory investigations on threedifferent systems: (1) the double perovskite Sr(Sb$_{1/2}$Mn$_{1/2}$)O$_3$ as acandidate 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 andinvestigation are suggested, including automated structure type classification,low-symmetry improper ferroelectrics, and high-throughput first-principlessearches for additional representatives of structural families with desirablefunctional properties.

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