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This content will become publicly available on July 25, 2014

Title: Inductive crystal field control in layered metal oxides with correlated electrons

Here, we show that the NiO6 crystal field energies can be tailored indirectly via heterovalent A cation ordering in layered (La,A) NiO4 Ruddlesden-Popper (RP) oxides, where A = Sr, Ca, or Ba, using density functional calculations. We leverage as a driving force the electrostatic interactions between charged [LaO]1+ and neutral [AO]0 planes to inductively tune the Ni-O bond distortions, without intentional doping or epitaxial strain, altering the correlated d-orbital energies. We use this strategy to design cation ordered LaCaNiO4 and LaBaNiO4 with distortions favoring enhanced Ni eg orbital polarization, and find local electronic structure signatures analogous to those in RP La-cuprates, i.e., parent phases of the high-temperature superconducting oxides.
 [1] ;  [1] ;  [2] ;  [3] ;  [4]
  1. Drexel Univ., Philadelphia, PA (United States)
  2. Univ. of St. Thomas, St. Paul, MN (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
  3. Argonne National Lab. (ANL), Argonne, IL (United States)
  4. Drexel Univ., Philadelphia, PA (United States); Northwestern Univ., Evanston, IL (United States)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
Published Article
Journal Name:
APL Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 7; Journal ID: ISSN 2166-532X
American Institute of Physics (AIP)
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Materials Sciences and Engineering Division; U.S. Department of Defense (DOD), Defense Advanced Research Projects Agency (DARPA); US Department of the Navy, Office of Naval Research (ONR)
Country of Publication:
United States