skip to main content

DOE PAGESDOE PAGES

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

Here, we show that the NiO 6 crystal field energies can be tailored indirectly via heterovalent A cation ordering in layered (La,A) NiO 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] 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 LaCaNiO 4 and LaBaNiO 4 with distortions favoring enhanced Ni e 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] ;  [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:
Grant/Contract Number:
AC02-06CH11357
Type:
Published Article
Journal Name:
APL Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 7; Journal ID: ISSN 2166-532X
Publisher:
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
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1183242
Alternate Identifier(s):
OSTI ID: 1357896