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

doi:10.1063/1.4890544

Inductive crystal field control in layered metal oxides with correlated electrons

DOI PDF PDF 被引用文献2件

P. V. Balachandran

Drexel University 1 Department of Materials Science and Engineering, , Philadelphia, Pennsylvania 19104, USA
A. Cammarata

Drexel University 1 Department of Materials Science and Engineering, , Philadelphia, Pennsylvania 19104, USA
B. B. Nelson-Cheeseman

University of St. Thomas 2 School of Engineering, , St. Paul, Minnesota 55105, USA
A. Bhattacharya

Argonne National Laboratory 3 Materials Science Division, , Argonne, Illinois 60439, USA
J. M. Rondinelli

Drexel University 1 Department of Materials Science and Engineering, , Philadelphia, Pennsylvania 19104, USA

書誌事項

公開日: 2014-07-01

権利情報

https://creativecommons.org/licenses/by/3.0/
https://creativecommons.org/licenses/by/3.0/

DOI

10.1063/1.4890544

公開者: AIP Publishing

説明

<jats:p>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.</jats:p>