The materials genome initiative seeks to discover novel materials for tomorrow’s technology. At the CSUSB Center for Advanced, Functional Materials we harness “UI” (undergraduate intelligence) and the CSD to find functional materials demonstrating piezoelectric and ferroelectric properties among existing, known crystal structures as well as new materials suggested by features of existing structures. In this presentation, we will describe our multiple approaches for structure discovery using the CSD to suggest known and new materials and will highlight several successful functional materials uncovered by this approach. Our team has used first principles (DFT) calculations and experimental methods for property characterization, and we will share some results of the materials that not yet published. Among known crystal structures we have uncovered and characterized a highly responsive non-linear optical material, and a novel electronic ferroelectric/piezoelectric co-crystal. In addition, two novel materials have been crystallized based on our investigation of known hydrogen bonding co-crystals in the CDS. While automation would undoubtedly speed the screening process, our manual investigations provide new insight into structure/function, as well as a highly valuable educational experience.

Materials genome approach to functional materials discover using the CSD

2019 Fall National Meeting

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