Ferroelectrics and antiferroelectrics are materials that can undergo changes in their structure and electronic states when exposed to an external electric field. The ground state of ferroelectric materials is typically classified in a polar space group, whereas the ground state of antiferroelectric materials is typically classified in a non-polar space group that allows for antipolar atomic arrangements. When exposed to the external electric field, the crystal structure of an antiferroelectric undergoes a transformation through a higher symmetry polar space group to a ferroelectric. Here we investigate the structural and energetic relationships between a series of functional materials of chemical formula A<sub>2</sub>BX<sub>3</sub> , which include known oxides and chalcogenides. We map out the potential energy landscape of this family by inducing polar and nonpolar atomic displacements in known crystal structures and relaxing them using first-principles density functional theory. Based on the final conformation of the crystallographic structure, we can postulate on the physical properties of the derived materials by comparing the symmetry, energetics and computational profiles of them with similar, already analyzed compounds found within the literature and the Inorganic Crystal Structure Database. Guided by our results, we are able to predict the most likely stable and metastable structures of this family and postulate which members could function as next-generation materials to be used in advanced photovoltaics and energy storage industries.

Discovering and characterizing new functional ferroelectric and antiferroelectric materials using computers

ACS Spring Meeting 2021

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