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Inductive crystal field control in layered metal oxides with correlated electrons
Journal article   Open access   Peer reviewed

Inductive crystal field control in layered metal oxides with correlated electrons

P. V. Balachandran, A. Cammarata, B. B. Nelson-Cheeseman, A. Bhattacharya, J. M. Rondinelli and Argonne National Lab. (ANL), Argonne, IL (United States)
APL materials, v 2(7), pp 76110-076110-9
01 Jul 2014
DOI: https://doi.org/10.1063/1.4890544
url
https://aip.scitation.org/doi/pdf/10.1063/1.4890544View
Published, Version of Record (VoR) Open
url
https://doi.org/10.1063/1.4890544View
Published, Version of Record (VoR) Open

Abstract

Materials Science Materials Science, Multidisciplinary Nanoscience & Nanotechnology Physical Sciences Physics Physics, Applied Science & Technology Science & Technology - Other Topics Technology
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 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. (C) 2014 Author(s).

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Domestic collaboration
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Materials Science, Multidisciplinary
Nanoscience & Nanotechnology
Physics, Applied
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