Kim, C. Park, H. Marianetti, C. A. New class of planar ferroelectric Mott insulators via first-principles design 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. first-principles;design;Mott insulators 2016-08-29
    https://indigo.uic.edu/articles/journal_contribution/New_class_of_planar_ferroelectric_Mott_insulators_via_first-principles_design/10774379