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

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.
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Publication Date:
OSTI Identifier:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review, B: Condensed Matter; Journal Volume: 92
American Physical Society (APS)
Research Org:
Argonne National Laboratory (ANL)
Sponsoring Org:
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)
Country of Publication:
United States