Inductive crystal field control in layered metal oxides with correlated electrons

Journal Article · Tue Jul 01 00:00:00 EDT 2014 · APL Materials

DOI:https://doi.org/10.1063/1.4890544· OSTI ID:22303732

Balachandran, P. V.; Cammarata, A.; Nelson-Cheeseman, B. B. ^[1]; Bhattacharya, A. ^[2]

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1. School of Engineering, University of St. Thomas, St. Paul, Minnesota 55105 (United States)
2. Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

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.

• OSTI ID: 22303732
• Journal Information: APL Materials, Vol. 2, Issue 7; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 2166-532X
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CONTROL
CRYSTAL FIELD
DENSITY FUNCTIONAL METHOD
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
EPITAXY
INTERACTIONS
LANTHANUM OXIDES
NICKEL OXIDES
POLARIZATION