Inductive crystal field control in layered metal oxides with correlated electrons

被引：12

作者：

Balachandran, P. V. ^{[1
]}

Cammarata, A. ^{[1
]}

Nelson-Cheeseman, B. B. ^{[2
,3
]}

Bhattacharya, A. ^{[3
,4
]}

Rondinelli, J. M. ^{[1
]}

机构：

[1] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA

[2] Univ St Thomas, Sch Engn, St Paul, MN 55105 USA

[3] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA

[4] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA

来源：

APL MATERIALS | 2014年 / 2卷 / 07期

关键词：

SUPERCONDUCTIVITY; HETEROSTRUCTURES; ANISOTROPY; CHEMISTRY; VALENCE; STATE; BA; CA;

D O I：

10.1063/1.4890544

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

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).

引用

页数：9

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