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• W3048954239 endingPage "19425" @default.
• W3048954239 startingPage "19413" @default.
• W3048954239 abstract "Ferroelectrics (FEs) are increasingly finding use as solar energy conversion materials. One of the hallmark signatures of a proper FE is a polar ground state whose polarization can be switched through an intermediate paraelectric nonpolar state. For a material to be considered as a candidate proper FE, their ground-state structure should be classified in a polar space group and/or a polar structure type and the barrier to polarization switching should not be prohibitively large. The Na2SiO3 structure type is polar, and the Inorganic Crystallographic Structure Database shows that some materials in this polar structure type have also been classified in other nonpolar structure types. Further investigation shows that these nonpolar structure types are themselves related to other antipolar structure types, where the entries of interest share a common chemical formula of A2BX3. Appearing in multiple structure types might be an indication that members of a material family can undergo phase transitions from nonpolar supergroups to polar and antipolar subgroups and be considered as candidate FEs or antiferroelectrics (AFEs). To the best of our knowledge, the literature shows no evidence of these materials demonstrating a switchable polarization, nor has there been any prior report on the symmetry relationships within this family. Here, we combine crystallographic database mining and first-principles density functional theory (DFT) calculations to first establish the symmetry relationships in a family of materials and then assess if any of the known members are potentially proper (or improper) FEs or AFEs. Finally, we provide qualitative guidance for future experimental endeavors aimed at creating new functional materials from the A2BX3 family." @default.
• W3048954239 created "2020-08-18" @default.
• W3048954239 creator A5000714567 @default.
• W3048954239 date "2020-08-12" @default.
• W3048954239 modified "2023-09-27" @default.
• W3048954239 title "Exploring the A₂BX₃ Family for New Functional Materials Using Crystallographic Database Mining and First-Principles Calculations" @default.
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