459508 First-Principles Based Design of Low Tolerance Factor Perovskites

Tuesday, November 15, 2016: 4:09 PM
Golden Gate 4 (Hilton San Francisco Union Square)
Sung Gu Kang, School of Chemical Engineering, University of Ulsan, Ulsan, Korea, The Republic of and Craig J. Fennie, School of Applied & Engineering Physics, Cornell University, Ithaca, NY

We study the structural and vibrational properties of perovskite materials over a wide range of tolerance factors using first-principles calculations. We demonstrate how low tolerance factor materials that have been artificially constrained to the Pnma structure show ferroelectric instabilities. Our results are correlated with physical descriptors, such as ionic radii and electronegativity. The rules obtained from our first-principles analysis will provide useful guidance for design of the new ferroelectric materials.

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