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

Journal Article · Fri Dec 11 00:00:00 EST 2015 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.92.235122· OSTI ID:1241392

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

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.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States)
• Sponsoring Organization: USDOE Office of Science - Office of Basic Energy Sciences - Materials Sciences and Engineering Division; Semiconductor Research Corporation (SRC) - Function Accelerated nanoMaterial Engineering (FAME); USDOE Office of Science - National Energy Research Scientific Computing Center (NERSC)
• DOE Contract Number: AC02-06CH11357
• OSTI ID: 1241392
• Journal Information: Physical Review, B: Condensed Matter, Vol. 92; ISSN 0163-1829
• Publisher: American Physical Society (APS)
• Country of Publication: United States
• Language: English