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

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.

13 pages, 5 figures, 4 tables

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Cited by in corpus (9)

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• `Ferroelectric' Metals Reexamined: Fundamental Mechanisms and Design Considerations for New Materials
• Hexagonal $ABC$ as semiconducting ferroelectrics
• Orthorhombic $ABC$ semiconductors as antiferroelectrics
• High-Throughput Screening of Perovskite Alloys for Piezoelectric Performance and Formability
• High-throughput first principles search for new ferroelectrics
• First principles search for $n$-type oxide, nitride, and sulfide thermoelectrics
• Neutron scattering study of ferroelectric Sn2P2S6 under pressure
• Intrinsic inverse band gap versus polarization relation in ferroelectric materials