New class of planar ferroelectric Mott insulators via first-principles design
Journal Article
·
· Physical Review, B: Condensed Matter
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
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