Regensburg 2013 – scientific programme

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SYES: Symposium Frontiers of Electronic Structure Theory: Discovery of Novel Functional Materials

SYES 1: Symposium Frontiers of Electronic Structure Theory: Discovery of Novel Functional Materials (SYES)

SYES 1.4: Invited Talk

Friday, March 15, 2013, 11:00–11:30, H1

New ferroelectrics and antiferroelectrics by design — •Karin Rabe — Rutgers, the State University of New Jersey, USA

I will describe our work on the design and discovery of new classes of ferroelectric and antiferroelectric materials using a combined crystallographic database / first principles approach. For ferroelectrics, using the design principle that any polar structure type can have ferroelectric representatives if the barrier to switching is lowered by appropriate chemical variation, we have recently identified a new family of ferroelectrics in the intermetallic LiGaGe structure type. For antiferroelectrics, we used a design principle based on the close relationship between ferroelectrics and antiferroelectrics to identify a previously unrecognized class of antiferroelectrics, related to the LiGaGe-type ferroelectrics, in the MgSrSi structure type. The discovery of new classes of antiferroelectrics is expected to open the way to increased recognition and application of antiferroelectrics as functional materials.