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

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journal contribution
posted on 29.08.2016, 00:00 by C. Kim, H. Park, C. A. Marianetti
The bulk photovoltaic effect requires a low electronic band gap (i.e., ≈1-2 eV) and large electronic polarization, which is not common in known materials. Here we use first-principles calculations to design layered double perovskite oxides AA′BB′O6 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.


funding from the FAME, one of six centers of STARnet, a Semiconductor Research Corporation program sponsored by MARCO and DARPA. The research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02- 05CH11231.


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This is a copy of an article published in the Physical review B: Condensed matter and materials physics. © 2015 American Physical Society.


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