Inductive crystal field control in layered metal oxides with correlated electrons
Abstract
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jul 01, 2014
- Source ID
- 10.1063/1.4890544
Entities
People
- A Bhattacharya
- A. Cammarata
- B. B. Nelson-cheeseman
- James M. Rondinelli
- P. V. Balachandran
Organizations
- Argonne National Laboratory
- Defense Advanced Research Projects Agency
- Drexel University
- Office of Naval Research
- United States Department of Energy
- University of St. Thomas