Charge transfer and metallicity in LaNiO\(_3\)/LaMnO\(_3\) superlattices

Motivated by recent experiments, we use the \(+U\) extension of the generalized gradient approximation to density functional theory to study superlattices composed of alternating layers of LaNiO\(_3\) and LaMnO\(_3\). For comparison we also study a rocksalt ((111) double perovskite) structure and bu...

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Published inarXiv.org
Main Authors Lopez-Bezanilla, Alejandro, Louis-François Arsenault, Bhattacharya, Anand, Littlewood, Peter B, Millis, Andrew J
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 28.04.2017
Subjects
Antisite defects
Charge transfer
Density functional theory
Function analysis
Manganese
Metallicity
Nickel
Perovskites
Superlattices
Transition metals
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Summary:Motivated by recent experiments, we use the \(+U\) extension of the generalized gradient approximation to density functional theory to study superlattices composed of alternating layers of LaNiO\(_3\) and LaMnO\(_3\). For comparison we also study a rocksalt ((111) double perovskite) structure and bulk LaNiO\(_3\) and LaMnO\(_3\). A Wannier function analysis indicates that band parameters are transferable from bulk to superlattice situations with the exception of the transition metal d-level energy, which has a contribution from the change in d-shell occupancy. The charge transfer from Mn to Ni is found to be moderate in the superlattice, indicating metallic behavior, in contrast to the insulating behavior found in recent experiments, while the rocksalt structure is found to be insulating with a large Mn-Ni charge transfer. We suggest a high density of cation antisite defects may account for the insulating behavior experimentally observed in short-period superlattices.
ISSN:2331-8422
DOI:10.48550/arxiv.1704.08886