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

We show that the NiO{sub 6} crystal field energies can be tailored indirectly via heterovalent A cation ordering in layered (La,A)NiO{sub 4} 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]{sup 1+} and neutral [AO]{sup 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 LaCaNiO{sub 4} and LaBaNiO{sub 4} with distortions favoring enhanced Ni e{sub g} 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.
Authors:
; ;  [1] ;  [2] ;  [3] ;  [4] ;  [3]
  1. Department of Materials Science and Engineering, Drexel University, Philadelphia, Pennsylvania 19104 (United States)
  2. School of Engineering, University of St. Thomas, St. Paul, Minnesota 55105 (United States)
  3. (United States)
  4. Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)
Publication Date:
OSTI Identifier:
22303732
Resource Type:
Journal Article
Resource Relation:
Journal Name: APL Materials; Journal Volume: 2; Journal Issue: 7; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CONTROL; CRYSTAL FIELD; DENSITY FUNCTIONAL METHOD; ELECTRON CORRELATION; ELECTRONIC STRUCTURE; EPITAXY; INTERACTIONS; LANTHANUM OXIDES; NICKEL OXIDES; POLARIZATION