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Publication

New class of planar ferroelectric Mott insulators via first-principles design

Authors

Kim, Chanul; Park, Hyowon; Marianetti, Chris A.

Abstract

which is not common in known materials. Here we use first-principles calculations to design layered double perovskite oxides AABBO6 which achieve the aforementioned properties in the context of Mott insulators. In our design rules, the gap is dictated by B/B electronegativity difference in a Mott state, while the polarization is obtained via nominal d0 filling on the B-site, A-type cations bearing lone-pair electrons, and A = A size mismatch. Successful execution is demonstrated in BaBiCuVO6, BaBiNiVO6, BaLaCuVO6, and PbLaCuVO6.

Division

MSD

Publication Year

2015

Publication Type

Article

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