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High-throughput first principles search for new ferroelectrics



Kevin F. Garrity


We use a combination of symmetry analysis and high-throughput density functional theory calculations to search for new ferroelectric materials. We use two search strategies to identify candidate materials. In the first strategy, we start with non-polar materials and look for unrecognized energy-lowering polar distortions. In the second strategy, we consider polar materials and look for related higher symmetry structures. In both cases, if we find structures with the correct symmetries that are also close in energy to the experimentally known structures, then the material is a candidate ferroelectric. We find sixteen candidate ferroelectrics, which have a variety of interesting properties, some of which are rare in typical ferroelectrics and may prove useful in applications. The properties include very large polarizations, hyperferroelectricity, antiferroelectricity, and multiferroism.
Physical Review Letters


high-throughput computing, density functional theory, ferroelectric
Created January 31, 2018, Updated January 27, 2020