3 years ago

High-throughput first-principles search for new ferroelectrics

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 nonpolar materials and look for unrecognized energy-lower...

Publisher URL: http://link.aps.org/doi/10.1103/PhysRevB.97.024115

DOI: 10.1103/PhysRevB.97.024115

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